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_350-a6cc5c2d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_350-a6cc5c2d/inputs/seq.fa: 2 curr_seq: _ACCCCAUCUCUUUUCCUUUCU_ curr_seq: _AGAAAGGAAAAGAGAUGGGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCCCAUCUCUUUUCCUUUCU chainId: B, chainSeq: AGAAAGGAAAAGAGAUGGGGU 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_350-a6cc5c2d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_350-a6cc5c2d/inputs/seq.fa: 2 curr_seq: _ACCCCAUCUCUUUUCCUUUCU_ curr_seq: _AGAAAGGAAAAGAGAUGGGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCCCAUCUCUUUUCCUUUCU chainId: B, chainSeq: AGAAAGGAAAAGAGAUGGGGU 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_350-a6cc5c2d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_350-a6cc5c2d/inputs/seq.fa: 2 curr_seq: _ACCCCAUCUCUUUUCCUUUCU_ curr_seq: _AGAAAGGAAAAGAGAUGGGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCCCAUCUCUUUUCCUUUCU chainId: B, chainSeq: AGAAAGGAAAAGAGAUGGGGU 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_350-a6cc5c2d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_350-a6cc5c2d/inputs/seq.fa: 2 curr_seq: _ACCCCAUCUCUUUUCCUUUCU_ curr_seq: _AGAAAGGAAAAGAGAUGGGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCCCAUCUCUUUUCCUUUCU chainId: B, chainSeq: AGAAAGGAAAAGAGAUGGGGU 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_350-a6cc5c2d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_350-a6cc5c2d/inputs/seq.fa: 2 curr_seq: _ACCCCAUCUCUUUUCCUUUCU_ curr_seq: _AGAAAGGAAAAGAGAUGGGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCCCAUCUCUUUUCCUUUCU chainId: B, chainSeq: AGAAAGGAAAAGAGAUGGGGU 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_350-a6cc5c2d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_350-a6cc5c2d/inputs/seq.fa: 2 curr_seq: _ACCCCAUCUCUUUUCCUUUCU_ curr_seq: _AGAAAGGAAAAGAGAUGGGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCCCAUCUCUUUUCCUUUCU chainId: B, chainSeq: AGAAAGGAAAAGAGAUGGGGU 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_350-a6cc5c2d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_350-a6cc5c2d/inputs/seq.fa: 2 curr_seq: _ACCCCAUCUCUUUUCCUUUCU_ curr_seq: _AGAAAGGAAAAGAGAUGGGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCCCAUCUCUUUUCCUUUCU chainId: B, chainSeq: AGAAAGGAAAAGAGAUGGGGU 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_350-a6cc5c2d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_350-a6cc5c2d/inputs/seq.fa: 2 curr_seq: _ACCCCAUCUCUUUUCCUUUCU_ curr_seq: _AGAAAGGAAAAGAGAUGGGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCCCAUCUCUUUUCCUUUCU chainId: B, chainSeq: AGAAAGGAAAAGAGAUGGGGU 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_350-a6cc5c2d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_350-a6cc5c2d/inputs/seq.fa: 2 curr_seq: _ACCCCAUCUCUUUUCCUUUCU_ curr_seq: _AGAAAGGAAAAGAGAUGGGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCCCAUCUCUUUUCCUUUCU chainId: B, chainSeq: AGAAAGGAAAAGAGAUGGGGU 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_350-a6cc5c2d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_350-a6cc5c2d/inputs/seq.fa: 2 curr_seq: _ACCCCAUCUCUUUUCCUUUCU_ curr_seq: _AGAAAGGAAAAGAGAUGGGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCCCAUCUCUUUUCCUUUCU chainId: B, chainSeq: AGAAAGGAAAAGAGAUGGGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 654.582891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.582891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.915864 (E_RNA) where: Base-Base interactions energy: -5.109 where: short stacking energy: -5.109 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: 757.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 654.582891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.582891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.915864 (E_RNA) where: Base-Base interactions energy: -5.109 where: short stacking energy: -5.109 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: 757.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 654.582891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.582891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.915864 (E_RNA) where: Base-Base interactions energy: -5.109 where: short stacking energy: -5.109 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: 757.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 654.582891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.582891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.915864 (E_RNA) where: Base-Base interactions energy: -5.109 where: short stacking energy: -5.109 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: 757.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 654.582891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.582891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.915864 (E_RNA) where: Base-Base interactions energy: -5.109 where: short stacking energy: -5.109 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: 757.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.464 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 654.582891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.582891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.915864 (E_RNA) where: Base-Base interactions energy: -5.109 where: short stacking energy: -5.109 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: 757.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 654.582891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.582891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.915864 (E_RNA) where: Base-Base interactions energy: -5.109 where: short stacking energy: -5.109 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: 757.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 654.582891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.582891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.915864 (E_RNA) where: Base-Base interactions energy: -5.109 where: short stacking energy: -5.109 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: 757.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.464 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 654.582891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.582891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.915864 (E_RNA) where: Base-Base interactions energy: -5.109 where: short stacking energy: -5.109 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: 757.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 654.582891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.582891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.915864 (E_RNA) where: Base-Base interactions energy: -5.109 where: short stacking energy: -5.109 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: 757.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -371.610968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.610968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.243014 (E_RNA) where: Base-Base interactions energy: -260.595 where: short stacking energy: -93.471 Base-Backbone interact. energy: -0.090 local terms energy: -123.720058 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 11.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -369.408283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.408283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.372117 (E_RNA) where: Base-Base interactions energy: -252.660 where: short stacking energy: -86.046 Base-Backbone interact. energy: -0.541 local terms energy: -125.589040 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -24.310 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -378.718500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.718500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.055259 (E_RNA) where: Base-Base interactions energy: -269.374 where: short stacking energy: -95.138 Base-Backbone interact. energy: -1.042 local terms energy: -115.574259 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -24.176 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -281.468183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.468183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.667617 (E_RNA) where: Base-Base interactions energy: -197.503 where: short stacking energy: -74.307 Base-Backbone interact. energy: -0.532 local terms energy: -104.820613 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 20.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -349.994638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.994638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.494413 (E_RNA) where: Base-Base interactions energy: -265.600 where: short stacking energy: -88.722 Base-Backbone interact. energy: -0.128 local terms energy: -98.085427 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 10.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.320 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -263.442720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.442720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.429695 (E_RNA) where: Base-Base interactions energy: -190.240 where: short stacking energy: -83.633 Base-Backbone interact. energy: -1.411 local terms energy: -90.778860 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -20.715 Dist. restrs. and SS energy: 18.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -289.146318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.146318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.219285 (E_RNA) where: Base-Base interactions energy: -198.105 where: short stacking energy: -74.620 Base-Backbone interact. energy: -0.887 local terms energy: -108.858751 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 17.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -349.559085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.559085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.640395 (E_RNA) where: Base-Base interactions energy: -245.571 where: short stacking energy: -85.679 Base-Backbone interact. energy: -0.288 local terms energy: -113.788766 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 10.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -356.047161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.047161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.495361 (E_RNA) where: Base-Base interactions energy: -268.685 where: short stacking energy: -92.563 Base-Backbone interact. energy: -0.002 local terms energy: -92.808211 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -360.991970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.991970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.017397 (E_RNA) where: Base-Base interactions energy: -276.065 where: short stacking energy: -98.782 Base-Backbone interact. energy: -0.344 local terms energy: -94.608036 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 10.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -417.639335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.639335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.963317 (E_RNA) where: Base-Base interactions energy: -297.235 where: short stacking energy: -93.130 Base-Backbone interact. energy: -0.009 local terms energy: -129.718832 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 9.324 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -443.808906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.808906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.951901 (E_RNA) where: Base-Base interactions energy: -314.876 where: short stacking energy: -110.261 Base-Backbone interact. energy: -0.393 local terms energy: -133.887588 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -380.427237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.427237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.998210 (E_RNA) where: Base-Base interactions energy: -275.356 where: short stacking energy: -95.474 Base-Backbone interact. energy: -0.559 local terms energy: -112.956483 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -394.773358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.773358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.878977 (E_RNA) where: Base-Base interactions energy: -294.159 where: short stacking energy: -103.009 Base-Backbone interact. energy: -0.121 local terms energy: -113.085745 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 12.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -344.495967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.495967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.052400 (E_RNA) where: Base-Base interactions energy: -251.962 where: short stacking energy: -96.427 Base-Backbone interact. energy: -0.082 local terms energy: -108.225665 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 14.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -340.762220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.762220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.966142 (E_RNA) where: Base-Base interactions energy: -249.337 where: short stacking energy: -90.248 Base-Backbone interact. energy: -0.136 local terms energy: -98.598988 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -361.518730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.518730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.580038 (E_RNA) where: Base-Base interactions energy: -261.904 where: short stacking energy: -95.730 Base-Backbone interact. energy: -0.220 local terms energy: -110.455894 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 11.061 (S_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: 3 Temperature: 1.250000 Total energy: -392.272903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.272903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.369999 (E_RNA) where: Base-Base interactions energy: -291.366 where: short stacking energy: -109.999 Base-Backbone interact. energy: -0.325 local terms energy: -109.679069 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 9.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -413.553829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.553829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.164953 (E_RNA) where: Base-Base interactions energy: -315.525 where: short stacking energy: -104.960 Base-Backbone interact. energy: -0.476 local terms energy: -104.704246 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -432.204700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.204700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.507153 (E_RNA) where: Base-Base interactions energy: -317.403 where: short stacking energy: -111.026 Base-Backbone interact. energy: -0.092 local terms energy: -123.011516 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -454.317846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.317846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.447107 (E_RNA) where: Base-Base interactions energy: -341.288 where: short stacking energy: -123.645 Base-Backbone interact. energy: 0.038 local terms energy: -117.197414 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -412.582970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.582970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.789734 (E_RNA) where: Base-Base interactions energy: -302.319 where: short stacking energy: -101.996 Base-Backbone interact. energy: 0.146 local terms energy: -120.665584 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 10.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -433.895481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.895481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.274193 (E_RNA) where: Base-Base interactions energy: -319.030 where: short stacking energy: -105.001 Base-Backbone interact. energy: -0.275 local terms energy: -123.815679 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 8.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -399.305047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.305047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.303485 (E_RNA) where: Base-Base interactions energy: -300.528 where: short stacking energy: -100.184 Base-Backbone interact. energy: -0.301 local terms energy: -107.475222 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 8.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -385.122021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.122021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.175299 (E_RNA) where: Base-Base interactions energy: -282.319 where: short stacking energy: -100.072 Base-Backbone interact. energy: -0.952 local terms energy: -115.530165 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 13.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -394.602829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.602829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.363074 (E_RNA) where: Base-Base interactions energy: -299.239 where: short stacking energy: -101.684 Base-Backbone interact. energy: -0.835 local terms energy: -101.774976 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: 1.163 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -446.343758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.343758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.038559 (E_RNA) where: Base-Base interactions energy: -329.823 where: short stacking energy: -107.871 Base-Backbone interact. energy: -0.216 local terms energy: -123.000198 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -388.504003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.504003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.732420 (E_RNA) where: Base-Base interactions energy: -290.495 where: short stacking energy: -93.133 Base-Backbone interact. energy: -0.318 local terms energy: -104.987029 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -461.158557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.158557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.500233 (E_RNA) where: Base-Base interactions energy: -361.903 where: short stacking energy: -134.536 Base-Backbone interact. energy: 0.392 local terms energy: -102.989222 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 3.342 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -386.363289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.363289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.953765 (E_RNA) where: Base-Base interactions energy: -293.839 where: short stacking energy: -106.899 Base-Backbone interact. energy: -0.217 local terms energy: -97.898315 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -468.319514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.319514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.164058 (E_RNA) where: Base-Base interactions energy: -342.484 where: short stacking energy: -104.962 Base-Backbone interact. energy: -0.716 local terms energy: -126.964208 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -443.415786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.415786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.939936 (E_RNA) where: Base-Base interactions energy: -321.303 where: short stacking energy: -109.991 Base-Backbone interact. energy: -0.295 local terms energy: -129.341386 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -405.915700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.915700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.174973 (E_RNA) where: Base-Base interactions energy: -287.270 where: short stacking energy: -94.496 Base-Backbone interact. energy: -0.066 local terms energy: -124.839330 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -410.067803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.067803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.654967 (E_RNA) where: Base-Base interactions energy: -303.774 where: short stacking energy: -114.241 Base-Backbone interact. energy: -0.645 local terms energy: -115.270279 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 9.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -430.051050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.051050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.927731 (E_RNA) where: Base-Base interactions energy: -320.629 where: short stacking energy: -106.824 Base-Backbone interact. energy: -0.206 local terms energy: -112.092353 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -454.698042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.698042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.179064 (E_RNA) where: Base-Base interactions energy: -331.256 where: short stacking energy: -132.432 Base-Backbone interact. energy: -0.753 local terms energy: -132.170268 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 9.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -403.450964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.450964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.665246 (E_RNA) where: Base-Base interactions energy: -300.394 where: short stacking energy: -109.215 Base-Backbone interact. energy: 2.373 local terms energy: -112.488262 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -26.687 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -459.598654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.598654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.504432 (E_RNA) where: Base-Base interactions energy: -340.561 where: short stacking energy: -121.231 Base-Backbone interact. energy: -0.135 local terms energy: -128.809007 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 9.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -363.242628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.242628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.641123 (E_RNA) where: Base-Base interactions energy: -266.294 where: short stacking energy: -94.230 Base-Backbone interact. energy: -0.451 local terms energy: -109.896618 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 13.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -392.492245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.492245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.614155 (E_RNA) where: Base-Base interactions energy: -306.118 where: short stacking energy: -97.212 Base-Backbone interact. energy: -0.450 local terms energy: -93.046823 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -6.979 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -449.113322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.113322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.727565 (E_RNA) where: Base-Base interactions energy: -335.397 where: short stacking energy: -122.320 Base-Backbone interact. energy: -0.305 local terms energy: -122.188321 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 8.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -461.815384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.815384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.247077 (E_RNA) where: Base-Base interactions energy: -347.017 where: short stacking energy: -109.156 Base-Backbone interact. energy: -0.521 local terms energy: -117.709287 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 3.432 (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: 6 Temperature: 1.000000 Total energy: -418.044486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.044486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.052369 (E_RNA) where: Base-Base interactions energy: -308.201 where: short stacking energy: -96.503 Base-Backbone interact. energy: -0.505 local terms energy: -112.346569 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -415.628444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.628444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.344133 (E_RNA) where: Base-Base interactions energy: -307.228 where: short stacking energy: -104.882 Base-Backbone interact. energy: 0.934 local terms energy: -117.049243 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -459.761810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.761810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.744383 (E_RNA) where: Base-Base interactions energy: -335.077 where: short stacking energy: -118.616 Base-Backbone interact. energy: -0.113 local terms energy: -127.554753 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -467.858147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.858147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.830834 (E_RNA) where: Base-Base interactions energy: -358.827 where: short stacking energy: -132.146 Base-Backbone interact. energy: -0.293 local terms energy: -120.711470 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 11.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -465.024690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.024690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.200038 (E_RNA) where: Base-Base interactions energy: -349.809 where: short stacking energy: -134.006 Base-Backbone interact. energy: -0.096 local terms energy: -120.294991 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -410.549163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.549163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.938112 (E_RNA) where: Base-Base interactions energy: -309.900 where: short stacking energy: -105.497 Base-Backbone interact. energy: 1.857 local terms energy: -113.733118 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 10.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -422.621655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.621655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.493684 (E_RNA) where: Base-Base interactions energy: -308.682 where: short stacking energy: -108.346 Base-Backbone interact. energy: -0.331 local terms energy: -122.481140 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 8.872 (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: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -398.898695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.898695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.960960 (E_RNA) where: Base-Base interactions energy: -299.926 where: short stacking energy: -107.276 Base-Backbone interact. energy: -0.486 local terms energy: -108.548861 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 10.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -461.106773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.106773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.997479 (E_RNA) where: Base-Base interactions energy: -345.634 where: short stacking energy: -114.277 Base-Backbone interact. energy: 0.906 local terms energy: -126.303926 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 9.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -468.510330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.510330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.463722 (E_RNA) where: Base-Base interactions energy: -337.463 where: short stacking energy: -120.538 Base-Backbone interact. energy: -0.727 local terms energy: -134.274131 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -410.304962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.304962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.486521 (E_RNA) where: Base-Base interactions energy: -300.553 where: short stacking energy: -101.677 Base-Backbone interact. energy: 0.156 local terms energy: -118.343767 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -471.606672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.606672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.332743 (E_RNA) where: Base-Base interactions energy: -345.991 where: short stacking energy: -126.432 Base-Backbone interact. energy: -0.239 local terms energy: -128.103137 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -421.301999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.301999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.053324 (E_RNA) where: Base-Base interactions energy: -319.324 where: short stacking energy: -106.758 Base-Backbone interact. energy: -0.311 local terms energy: -107.398514 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 4.751 (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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -471.972164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.972164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.691104 (E_RNA) where: Base-Base interactions energy: -349.840 where: short stacking energy: -133.010 Base-Backbone interact. energy: -0.321 local terms energy: -128.529819 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 6.719 (S_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: 7 Temperature: 1.200000 Total energy: -477.187523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.187523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.021761 (E_RNA) where: Base-Base interactions energy: -348.362 where: short stacking energy: -119.757 Base-Backbone interact. energy: -0.004 local terms energy: -132.655559 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -428.850319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.850319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.964718 (E_RNA) where: Base-Base interactions energy: -332.036 where: short stacking energy: -116.916 Base-Backbone interact. energy: -0.068 local terms energy: -101.861370 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -404.512644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.512644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.407129 (E_RNA) where: Base-Base interactions energy: -315.113 where: short stacking energy: -122.797 Base-Backbone interact. energy: -0.343 local terms energy: -98.951547 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -3.035 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 9.894 (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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -405.335838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.335838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.191722 (E_RNA) where: Base-Base interactions energy: -298.173 where: short stacking energy: -106.832 Base-Backbone interact. energy: -0.660 local terms energy: -116.359127 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 9.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -464.680981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.680981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.872135 (E_RNA) where: Base-Base interactions energy: -345.269 where: short stacking energy: -127.475 Base-Backbone interact. energy: -0.413 local terms energy: -127.190485 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 8.191 (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: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -451.565980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.565980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.663645 (E_RNA) where: Base-Base interactions energy: -341.085 where: short stacking energy: -121.261 Base-Backbone interact. energy: -0.215 local terms energy: -121.363480 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 11.098 (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: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -484.277401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.277401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.175732 (E_RNA) where: Base-Base interactions energy: -359.165 where: short stacking energy: -130.344 Base-Backbone interact. energy: -0.013 local terms energy: -129.997568 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -400.769025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.769025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.270695 (E_RNA) where: Base-Base interactions energy: -289.563 where: short stacking energy: -98.334 Base-Backbone interact. energy: -0.196 local terms energy: -118.890953 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 7.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -476.750253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.750253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.463250 (E_RNA) where: Base-Base interactions energy: -355.342 where: short stacking energy: -136.804 Base-Backbone interact. energy: -0.208 local terms energy: -124.913276 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -378.156813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.156813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.075656 (E_RNA) where: Base-Base interactions energy: -283.198 where: short stacking energy: -109.692 Base-Backbone interact. energy: -1.220 local terms energy: -107.657670 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 13.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -427.213419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.213419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.379146 (E_RNA) where: Base-Base interactions energy: -315.627 where: short stacking energy: -106.223 Base-Backbone interact. energy: -0.876 local terms energy: -117.875674 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -465.336388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.336388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.088894 (E_RNA) where: Base-Base interactions energy: -350.569 where: short stacking energy: -123.524 Base-Backbone interact. energy: -0.153 local terms energy: -118.366633 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -32.920 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: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -424.600716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.600716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.153442 (E_RNA) where: Base-Base interactions energy: -326.461 where: short stacking energy: -126.158 Base-Backbone interact. energy: -0.868 local terms energy: -101.824758 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -354.192829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.192829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.491442 (E_RNA) where: Base-Base interactions energy: -270.952 where: short stacking energy: -90.995 Base-Backbone interact. energy: -0.286 local terms energy: -95.254079 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 12.299 (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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -480.643795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.643795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.589189 (E_RNA) where: Base-Base interactions energy: -360.362 where: short stacking energy: -129.307 Base-Backbone interact. energy: -0.538 local terms energy: -127.689804 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -501.302438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.302438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.107960 (E_RNA) where: Base-Base interactions energy: -363.500 where: short stacking energy: -135.319 Base-Backbone interact. energy: -0.411 local terms energy: -144.197560 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 6.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -438.294442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.294442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.831840 (E_RNA) where: Base-Base interactions energy: -328.852 where: short stacking energy: -118.005 Base-Backbone interact. energy: -0.860 local terms energy: -120.119939 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 11.537 (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: 9 Temperature: 1.050000 Total energy: -476.146263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.146263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.401739 (E_RNA) where: Base-Base interactions energy: -346.012 where: short stacking energy: -124.499 Base-Backbone interact. energy: -0.187 local terms energy: -136.202610 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 6.255 (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: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -357.118471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.118471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.483287 (E_RNA) where: Base-Base interactions energy: -253.433 where: short stacking energy: -90.281 Base-Backbone interact. energy: -0.243 local terms energy: -113.807204 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 10.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -435.971029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.971029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.352459 (E_RNA) where: Base-Base interactions energy: -320.211 where: short stacking energy: -107.029 Base-Backbone interact. energy: -0.152 local terms energy: -120.989892 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -360.790025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.790025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.969067 (E_RNA) where: Base-Base interactions energy: -273.519 where: short stacking energy: -88.938 Base-Backbone interact. energy: -0.306 local terms energy: -96.979214 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -11.444 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -477.626557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.626557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.957659 (E_RNA) where: Base-Base interactions energy: -360.842 where: short stacking energy: -131.444 Base-Backbone interact. energy: 1.675 local terms energy: -122.789964 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 4.331 (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: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -442.282482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.282482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.216045 (E_RNA) where: Base-Base interactions energy: -322.852 where: short stacking energy: -120.399 Base-Backbone interact. energy: -0.170 local terms energy: -125.194028 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -404.682510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.682510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.100409 (E_RNA) where: Base-Base interactions energy: -295.416 where: short stacking energy: -112.046 Base-Backbone interact. energy: 1.489 local terms energy: -123.173238 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 12.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -472.944014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.944014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.707883 (E_RNA) where: Base-Base interactions energy: -348.731 where: short stacking energy: -121.637 Base-Backbone interact. energy: -0.062 local terms energy: -133.914913 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 9.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -504.306225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.306225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.763423 (E_RNA) where: Base-Base interactions energy: -382.292 where: short stacking energy: -140.939 Base-Backbone interact. energy: -0.186 local terms energy: -126.285804 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -489.142036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.142036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.868984 (E_RNA) where: Base-Base interactions energy: -358.832 where: short stacking energy: -136.161 Base-Backbone interact. energy: -0.118 local terms energy: -133.918795 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -436.660469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.660469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.108921 (E_RNA) where: Base-Base interactions energy: -326.603 where: short stacking energy: -110.845 Base-Backbone interact. energy: -0.324 local terms energy: -122.182436 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 12.448 (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: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -435.615975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.615975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.296850 (E_RNA) where: Base-Base interactions energy: -312.363 where: short stacking energy: -118.110 Base-Backbone interact. energy: -0.219 local terms energy: -133.714914 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 10.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -341.776279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.776279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.194953 (E_RNA) where: Base-Base interactions energy: -248.235 where: short stacking energy: -72.914 Base-Backbone interact. energy: -0.136 local terms energy: -102.096494 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -15.363 Dist. restrs. and SS energy: 8.419 (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: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -461.066153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.066153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.557438 (E_RNA) where: Base-Base interactions energy: -347.116 where: short stacking energy: -126.682 Base-Backbone interact. energy: -0.343 local terms energy: -118.097915 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 4.491 (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: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -361.619233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.619233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.996574 (E_RNA) where: Base-Base interactions energy: -259.500 where: short stacking energy: -101.214 Base-Backbone interact. energy: -0.508 local terms energy: -113.988205 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 12.377 (S_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: 10 Temperature: 1.300000 Total energy: -432.364319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.364319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.109414 (E_RNA) where: Base-Base interactions energy: -326.053 where: short stacking energy: -129.429 Base-Backbone interact. energy: -0.014 local terms energy: -109.041927 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -478.986470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.986470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.139794 (E_RNA) where: Base-Base interactions energy: -359.652 where: short stacking energy: -131.316 Base-Backbone interact. energy: 0.094 local terms energy: -124.581697 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -486.797119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.797119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.759037 (E_RNA) where: Base-Base interactions energy: -357.557 where: short stacking energy: -128.483 Base-Backbone interact. energy: -0.042 local terms energy: -134.159790 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 4.962 (S_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: 11 Temperature: 0.950000 Total energy: -494.927213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.927213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.224313 (E_RNA) where: Base-Base interactions energy: -360.220 where: short stacking energy: -134.607 Base-Backbone interact. energy: -0.032 local terms energy: -142.016615 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -494.714775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.714775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.687589 (E_RNA) where: Base-Base interactions energy: -373.008 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.238 local terms energy: -132.440749 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 10.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -449.752850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.752850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.108637 (E_RNA) where: Base-Base interactions energy: -326.091 where: short stacking energy: -119.343 Base-Backbone interact. energy: -0.078 local terms energy: -128.939402 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -426.637408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.637408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.807884 (E_RNA) where: Base-Base interactions energy: -315.297 where: short stacking energy: -129.778 Base-Backbone interact. energy: -0.350 local terms energy: -126.161185 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -32.702 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: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -492.758554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.758554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.031030 (E_RNA) where: Base-Base interactions energy: -355.199 where: short stacking energy: -134.342 Base-Backbone interact. energy: 1.163 local terms energy: -144.995049 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -335.373452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.373452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.303609 (E_RNA) where: Base-Base interactions energy: -260.906 where: short stacking energy: -93.935 Base-Backbone interact. energy: 0.115 local terms energy: -87.511992 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -6.851 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -443.332828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.332828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.560795 (E_RNA) where: Base-Base interactions energy: -326.812 where: short stacking energy: -122.667 Base-Backbone interact. energy: -0.012 local terms energy: -120.736461 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 4.228 (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: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -398.536823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.536823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.061517 (E_RNA) where: Base-Base interactions energy: -294.897 where: short stacking energy: -113.789 Base-Backbone interact. energy: -0.869 local terms energy: -112.295382 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 9.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -495.180277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.180277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.081585 (E_RNA) where: Base-Base interactions energy: -369.226 where: short stacking energy: -138.925 Base-Backbone interact. energy: 3.041 local terms energy: -130.896433 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -518.871840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.871840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.112336 (E_RNA) where: Base-Base interactions energy: -387.853 where: short stacking energy: -142.052 Base-Backbone interact. energy: -0.471 local terms energy: -133.787769 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -35.007 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -494.474923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.474923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.745353 (E_RNA) where: Base-Base interactions energy: -361.742 where: short stacking energy: -137.431 Base-Backbone interact. energy: -0.712 local terms energy: -138.290549 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -495.700989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.700989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.648086 (E_RNA) where: Base-Base interactions energy: -368.964 where: short stacking energy: -140.805 Base-Backbone interact. energy: -0.171 local terms energy: -132.513014 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 5.947 (S_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: 12 Temperature: 1.050000 Total energy: -460.693969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.693969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.952515 (E_RNA) where: Base-Base interactions energy: -343.886 where: short stacking energy: -109.852 Base-Backbone interact. energy: -0.283 local terms energy: -120.782939 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -501.395604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.395604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.009893 (E_RNA) where: Base-Base interactions energy: -359.998 where: short stacking energy: -124.554 Base-Backbone interact. energy: 0.247 local terms energy: -144.259302 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -422.579420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.579420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.738129 (E_RNA) where: Base-Base interactions energy: -296.184 where: short stacking energy: -102.483 Base-Backbone interact. energy: -0.986 local terms energy: -133.568310 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 8.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -454.116249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.116249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.344745 (E_RNA) where: Base-Base interactions energy: -329.360 where: short stacking energy: -121.883 Base-Backbone interact. energy: -0.249 local terms energy: -129.735228 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -350.401032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.401032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.127980 (E_RNA) where: Base-Base interactions energy: -277.468 where: short stacking energy: -96.295 Base-Backbone interact. energy: -1.304 local terms energy: -84.356044 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -3.543 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: 12.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -511.899375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.899375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.838870 (E_RNA) where: Base-Base interactions energy: -384.508 where: short stacking energy: -149.370 Base-Backbone interact. energy: -0.487 local terms energy: -129.844158 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 2.939 (S_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: 12 Temperature: 1.350000 Total energy: -447.695900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.695900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.127511 (E_RNA) where: Base-Base interactions energy: -341.867 where: short stacking energy: -123.948 Base-Backbone interact. energy: -0.749 local terms energy: -109.511789 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -520.971037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.971037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.459722 (E_RNA) where: Base-Base interactions energy: -381.460 where: short stacking energy: -141.342 Base-Backbone interact. energy: -2.023 local terms energy: -140.976158 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -495.466407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.466407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.422726 (E_RNA) where: Base-Base interactions energy: -358.228 where: short stacking energy: -127.142 Base-Backbone interact. energy: -0.011 local terms energy: -141.183067 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 3.956 (S_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: 13 Temperature: 1.000000 Total energy: -493.908977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.908977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.906953 (E_RNA) where: Base-Base interactions energy: -373.065 where: short stacking energy: -139.870 Base-Backbone interact. energy: 0.911 local terms energy: -123.753478 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -36.137 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: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -496.382017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.382017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.519746 (E_RNA) where: Base-Base interactions energy: -358.950 where: short stacking energy: -140.641 Base-Backbone interact. energy: -0.085 local terms energy: -143.485075 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -448.330882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.330882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.443046 (E_RNA) where: Base-Base interactions energy: -329.559 where: short stacking energy: -112.455 Base-Backbone interact. energy: -0.081 local terms energy: -123.802912 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -463.711312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.711312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.503156 (E_RNA) where: Base-Base interactions energy: -344.432 where: short stacking energy: -136.430 Base-Backbone interact. energy: -0.492 local terms energy: -126.579145 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -418.125355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.125355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.882565 (E_RNA) where: Base-Base interactions energy: -306.826 where: short stacking energy: -120.448 Base-Backbone interact. energy: -0.014 local terms energy: -120.042399 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 8.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -499.909338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.909338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.789890 (E_RNA) where: Base-Base interactions energy: -379.733 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.412 local terms energy: -120.644867 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -343.317739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.317739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.882863 (E_RNA) where: Base-Base interactions energy: -264.949 where: short stacking energy: -106.020 Base-Backbone interact. energy: 0.222 local terms energy: -91.155480 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 12.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -449.652129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.652129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.357386 (E_RNA) where: Base-Base interactions energy: -333.324 where: short stacking energy: -122.521 Base-Backbone interact. energy: -1.028 local terms energy: -119.005731 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -526.134378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.134378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.755104 (E_RNA) where: Base-Base interactions energy: -386.317 where: short stacking energy: -138.137 Base-Backbone interact. energy: 0.677 local terms energy: -144.403427 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -494.038924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.038924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.101481 (E_RNA) where: Base-Base interactions energy: -359.694 where: short stacking energy: -128.421 Base-Backbone interact. energy: 0.149 local terms energy: -137.556517 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -502.889563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.889563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.892901 (E_RNA) where: Base-Base interactions energy: -371.969 where: short stacking energy: -143.998 Base-Backbone interact. energy: 2.424 local terms energy: -139.348187 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 6.003 (S_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: 14 Temperature: 1.050000 Total energy: -482.627825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.627825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.008474 (E_RNA) where: Base-Base interactions energy: -362.559 where: short stacking energy: -124.113 Base-Backbone interact. energy: -1.091 local terms energy: -121.357887 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -454.792767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.792767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.411772 (E_RNA) where: Base-Base interactions energy: -325.659 where: short stacking energy: -133.152 Base-Backbone interact. energy: -0.543 local terms energy: -136.208951 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 7.619 (S_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: 14 Temperature: 1.150000 Total energy: -452.352208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.352208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.971852 (E_RNA) where: Base-Base interactions energy: -326.437 where: short stacking energy: -112.234 Base-Backbone interact. energy: -0.122 local terms energy: -131.412184 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -524.140848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.140848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.513999 (E_RNA) where: Base-Base interactions energy: -392.812 where: short stacking energy: -150.410 Base-Backbone interact. energy: -1.469 local terms energy: -130.233592 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -43.097 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: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -397.199124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.199124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.392697 (E_RNA) where: Base-Base interactions energy: -310.580 where: short stacking energy: -98.712 Base-Backbone interact. energy: 1.473 local terms energy: -94.285405 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -30.116 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -499.392103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.392103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.904188 (E_RNA) where: Base-Base interactions energy: -357.525 where: short stacking energy: -133.693 Base-Backbone interact. energy: -0.451 local terms energy: -144.928198 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -326.458016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.458016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.376105 (E_RNA) where: Base-Base interactions energy: -236.447 where: short stacking energy: -91.924 Base-Backbone interact. energy: -0.413 local terms energy: -106.516235 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 16.918 (S_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: 15 Temperature: 0.900000 Total energy: -515.597720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.597720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.984523 (E_RNA) where: Base-Base interactions energy: -379.064 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.650 local terms energy: -140.269939 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -516.681303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.681303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.096244 (E_RNA) where: Base-Base interactions energy: -385.261 where: short stacking energy: -145.727 Base-Backbone interact. energy: 2.107 local terms energy: -136.942821 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -480.017190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.017190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.388464 (E_RNA) where: Base-Base interactions energy: -350.296 where: short stacking energy: -127.423 Base-Backbone interact. energy: 1.162 local terms energy: -137.254547 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 6.371 (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: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -494.780180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.780180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.111398 (E_RNA) where: Base-Base interactions energy: -362.915 where: short stacking energy: -125.809 Base-Backbone interact. energy: -0.303 local terms energy: -136.894178 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -471.648048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.648048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.784203 (E_RNA) where: Base-Base interactions energy: -335.908 where: short stacking energy: -125.181 Base-Backbone interact. energy: 2.282 local terms energy: -144.158759 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -561.857665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.857665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.040679 (E_RNA) where: Base-Base interactions energy: -411.671 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.207 local terms energy: -151.005265 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -445.962338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.962338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.999936 (E_RNA) where: Base-Base interactions energy: -326.555 where: short stacking energy: -128.463 Base-Backbone interact. energy: -0.399 local terms energy: -134.046152 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 15.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -492.232403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.232403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.899419 (E_RNA) where: Base-Base interactions energy: -364.520 where: short stacking energy: -137.156 Base-Backbone interact. energy: -0.887 local terms energy: -133.492826 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -404.053205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.053205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.237818 (E_RNA) where: Base-Base interactions energy: -289.156 where: short stacking energy: -111.378 Base-Backbone interact. energy: -0.178 local terms energy: -122.903129 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -341.345170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.345170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.753958 (E_RNA) where: Base-Base interactions energy: -267.348 where: short stacking energy: -99.162 Base-Backbone interact. energy: -0.460 local terms energy: -84.946016 where: bonds (distance) C4'-P energy: -10.635 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 11.409 (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: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -531.952437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.952437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.433516 (E_RNA) where: Base-Base interactions energy: -400.120 where: short stacking energy: -147.095 Base-Backbone interact. energy: 0.065 local terms energy: -135.378923 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 3.481 (S_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: 16 Temperature: 0.950000 Total energy: -509.980985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.980985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.371558 (E_RNA) where: Base-Base interactions energy: -368.516 where: short stacking energy: -129.426 Base-Backbone interact. energy: -0.539 local terms energy: -146.316838 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -493.632861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.632861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.924412 (E_RNA) where: Base-Base interactions energy: -368.838 where: short stacking energy: -139.462 Base-Backbone interact. energy: -0.716 local terms energy: -129.370905 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -475.363637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.363637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.149287 (E_RNA) where: Base-Base interactions energy: -352.650 where: short stacking energy: -129.525 Base-Backbone interact. energy: -0.071 local terms energy: -128.427369 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -552.411473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.411473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.729955 (E_RNA) where: Base-Base interactions energy: -401.808 where: short stacking energy: -155.087 Base-Backbone interact. energy: -0.576 local terms energy: -150.345398 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -46.433 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: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -473.437768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.437768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.975970 (E_RNA) where: Base-Base interactions energy: -347.314 where: short stacking energy: -134.127 Base-Backbone interact. energy: -0.803 local terms energy: -131.858519 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -500.892272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.892272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.375282 (E_RNA) where: Base-Base interactions energy: -372.733 where: short stacking energy: -138.555 Base-Backbone interact. energy: 0.862 local terms energy: -132.504788 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 3.483 (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: 16 Temperature: 1.250000 Total energy: -450.261792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.261792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.387435 (E_RNA) where: Base-Base interactions energy: -340.082 where: short stacking energy: -120.520 Base-Backbone interact. energy: -0.228 local terms energy: -117.077776 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -412.176101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.176101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.987597 (E_RNA) where: Base-Base interactions energy: -308.162 where: short stacking energy: -101.525 Base-Backbone interact. energy: -0.527 local terms energy: -106.298840 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -332.869070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.869070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.325527 (E_RNA) where: Base-Base interactions energy: -246.141 where: short stacking energy: -94.584 Base-Backbone interact. energy: -1.116 local terms energy: -107.067815 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -21.353 Dist. restrs. and SS energy: 21.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -530.569974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.569974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.248981 (E_RNA) where: Base-Base interactions energy: -390.132 where: short stacking energy: -140.214 Base-Backbone interact. energy: -0.094 local terms energy: -143.022841 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -33.457 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -517.796381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.796381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.423706 (E_RNA) where: Base-Base interactions energy: -383.849 where: short stacking energy: -145.529 Base-Backbone interact. energy: -0.492 local terms energy: -138.082717 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -494.550551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.550551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.854206 (E_RNA) where: Base-Base interactions energy: -360.587 where: short stacking energy: -140.698 Base-Backbone interact. energy: -1.275 local terms energy: -137.991889 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -568.876338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.876338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.303622 (E_RNA) where: Base-Base interactions energy: -421.730 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.351 local terms energy: -147.222398 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -46.616 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: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -459.301635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.301635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.129697 (E_RNA) where: Base-Base interactions energy: -332.809 where: short stacking energy: -122.047 Base-Backbone interact. energy: -0.235 local terms energy: -132.085272 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -499.618306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.618306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.781613 (E_RNA) where: Base-Base interactions energy: -366.261 where: short stacking energy: -142.831 Base-Backbone interact. energy: -1.123 local terms energy: -134.398128 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 2.163 (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: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -475.441979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.441979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.611921 (E_RNA) where: Base-Base interactions energy: -348.613 where: short stacking energy: -133.764 Base-Backbone interact. energy: -1.261 local terms energy: -134.738156 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 9.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -456.264863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.264863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.310252 (E_RNA) where: Base-Base interactions energy: -335.277 where: short stacking energy: -126.007 Base-Backbone interact. energy: -0.553 local terms energy: -125.480111 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -460.571507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.571507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.350309 (E_RNA) where: Base-Base interactions energy: -341.609 where: short stacking energy: -122.217 Base-Backbone interact. energy: -0.059 local terms energy: -124.682569 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -31.683 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: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -372.576323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.576323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.414148 (E_RNA) where: Base-Base interactions energy: -274.911 where: short stacking energy: -83.827 Base-Backbone interact. energy: 0.055 local terms energy: -111.558550 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 13.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -521.987456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.987456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.712157 (E_RNA) where: Base-Base interactions energy: -386.393 where: short stacking energy: -149.546 Base-Backbone interact. energy: -0.184 local terms energy: -142.134934 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 6.725 (S_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: 18 Temperature: 0.950000 Total energy: -514.065693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.065693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.898027 (E_RNA) where: Base-Base interactions energy: -367.485 where: short stacking energy: -132.860 Base-Backbone interact. energy: -0.017 local terms energy: -153.395696 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -567.422442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.422442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.584270 (E_RNA) where: Base-Base interactions energy: -408.485 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.295 local terms energy: -158.804972 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -466.706812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.706812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.083616 (E_RNA) where: Base-Base interactions energy: -340.915 where: short stacking energy: -123.858 Base-Backbone interact. energy: -0.529 local terms energy: -129.639566 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 4.377 (S_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: 18 Temperature: 1.100000 Total energy: -514.128479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.128479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.798691 (E_RNA) where: Base-Base interactions energy: -375.268 where: short stacking energy: -145.303 Base-Backbone interact. energy: -0.327 local terms energy: -141.204255 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -451.409348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.409348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.017281 (E_RNA) where: Base-Base interactions energy: -333.612 where: short stacking energy: -115.447 Base-Backbone interact. energy: -0.115 local terms energy: -124.290056 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -481.721879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.721879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.688917 (E_RNA) where: Base-Base interactions energy: -363.139 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.778 local terms energy: -123.772556 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -484.724898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.724898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.633109 (E_RNA) where: Base-Base interactions energy: -361.511 where: short stacking energy: -126.491 Base-Backbone interact. energy: 2.393 local terms energy: -126.515012 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -444.375413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.375413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.099376 (E_RNA) where: Base-Base interactions energy: -337.211 where: short stacking energy: -116.864 Base-Backbone interact. energy: -0.922 local terms energy: -110.966272 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -387.771047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.771047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.363372 (E_RNA) where: Base-Base interactions energy: -299.776 where: short stacking energy: -97.150 Base-Backbone interact. energy: -0.091 local terms energy: -96.496533 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 8.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -509.474455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.474455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.272355 (E_RNA) where: Base-Base interactions energy: -372.936 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.444 local terms energy: -139.892152 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -568.822223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.822223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.232085 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.236 local terms energy: -151.747228 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -505.875205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.875205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.627845 (E_RNA) where: Base-Base interactions energy: -370.501 where: short stacking energy: -131.600 Base-Backbone interact. energy: 0.186 local terms energy: -140.313243 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -512.509469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.509469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.242398 (E_RNA) where: Base-Base interactions energy: -385.566 where: short stacking energy: -142.720 Base-Backbone interact. energy: -0.778 local terms energy: -127.898190 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 1.733 (S_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: -461.147069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.147069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.531145 (E_RNA) where: Base-Base interactions energy: -328.365 where: short stacking energy: -135.172 Base-Backbone interact. energy: -1.495 local terms energy: -140.671009 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 9.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -483.637310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.637310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.394898 (E_RNA) where: Base-Base interactions energy: -359.992 where: short stacking energy: -139.115 Base-Backbone interact. energy: -1.015 local terms energy: -132.388277 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 9.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -432.040212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.040212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.365842 (E_RNA) where: Base-Base interactions energy: -305.222 where: short stacking energy: -119.232 Base-Backbone interact. energy: 0.530 local terms energy: -133.673854 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -488.611058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.611058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.347438 (E_RNA) where: Base-Base interactions energy: -375.705 where: short stacking energy: -132.947 Base-Backbone interact. energy: 0.230 local terms energy: -113.872255 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -433.608160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.608160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.789332 (E_RNA) where: Base-Base interactions energy: -322.540 where: short stacking energy: -119.808 Base-Backbone interact. energy: 1.958 local terms energy: -123.207713 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 10.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -383.617911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.617911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.287465 (E_RNA) where: Base-Base interactions energy: -298.588 where: short stacking energy: -101.539 Base-Backbone interact. energy: -0.024 local terms energy: -95.674791 where: bonds (distance) C4'-P energy: -11.195 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 10.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -577.588586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.588586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.729232 (E_RNA) where: Base-Base interactions energy: -417.152 where: short stacking energy: -156.901 Base-Backbone interact. energy: -1.787 local terms energy: -158.790770 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -492.319886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.319886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.691063 (E_RNA) where: Base-Base interactions energy: -361.697 where: short stacking energy: -135.041 Base-Backbone interact. energy: -0.518 local terms energy: -135.977635 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -521.904708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.904708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.018045 (E_RNA) where: Base-Base interactions energy: -388.166 where: short stacking energy: -144.255 Base-Backbone interact. energy: -0.530 local terms energy: -135.322833 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 2.113 (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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -491.448106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.448106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.200794 (E_RNA) where: Base-Base interactions energy: -359.462 where: short stacking energy: -138.347 Base-Backbone interact. energy: -0.138 local terms energy: -139.600336 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 7.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -493.766408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.766408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.318317 (E_RNA) where: Base-Base interactions energy: -353.566 where: short stacking energy: -127.072 Base-Backbone interact. energy: -0.656 local terms energy: -142.096288 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -473.540651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.540651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.129296 (E_RNA) where: Base-Base interactions energy: -357.763 where: short stacking energy: -135.422 Base-Backbone interact. energy: -1.049 local terms energy: -122.317320 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 7.589 (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: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -505.103260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.103260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.832942 (E_RNA) where: Base-Base interactions energy: -386.705 where: short stacking energy: -135.156 Base-Backbone interact. energy: 0.138 local terms energy: -119.265958 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -404.253559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.253559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.346781 (E_RNA) where: Base-Base interactions energy: -298.046 where: short stacking energy: -112.971 Base-Backbone interact. energy: -0.451 local terms energy: -114.849779 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 9.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -443.048895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.048895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.948526 (E_RNA) where: Base-Base interactions energy: -327.391 where: short stacking energy: -122.968 Base-Backbone interact. energy: -0.685 local terms energy: -124.872267 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -371.144001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.144001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.881959 (E_RNA) where: Base-Base interactions energy: -269.809 where: short stacking energy: -102.875 Base-Backbone interact. energy: -0.006 local terms energy: -111.066693 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 9.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -579.377126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.377126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.689710 (E_RNA) where: Base-Base interactions energy: -419.419 where: short stacking energy: -157.448 Base-Backbone interact. energy: -1.001 local terms energy: -159.270400 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -533.641000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.641000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.290983 (E_RNA) where: Base-Base interactions energy: -377.234 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.247 local terms energy: -159.809205 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 3.650 (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: 21 Temperature: 1.000000 Total energy: -497.224105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.224105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.147987 (E_RNA) where: Base-Base interactions energy: -365.436 where: short stacking energy: -134.310 Base-Backbone interact. energy: -0.720 local terms energy: -138.992011 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -518.900888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.900888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.751085 (E_RNA) where: Base-Base interactions energy: -382.628 where: short stacking energy: -144.435 Base-Backbone interact. energy: -0.138 local terms energy: -137.984981 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 1.850 (S_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: 21 Temperature: 1.100000 Total energy: -481.180590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.180590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.051689 (E_RNA) where: Base-Base interactions energy: -367.103 where: short stacking energy: -135.159 Base-Backbone interact. energy: -1.075 local terms energy: -118.873168 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -507.023479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.023479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.375095 (E_RNA) where: Base-Base interactions energy: -386.484 where: short stacking energy: -144.476 Base-Backbone interact. energy: 0.701 local terms energy: -122.591467 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -464.469517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.469517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.496432 (E_RNA) where: Base-Base interactions energy: -345.569 where: short stacking energy: -120.835 Base-Backbone interact. energy: -0.257 local terms energy: -130.670348 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 12.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -444.488645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.488645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.668284 (E_RNA) where: Base-Base interactions energy: -333.463 where: short stacking energy: -124.247 Base-Backbone interact. energy: -0.160 local terms energy: -116.045308 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -402.124841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.124841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.920056 (E_RNA) where: Base-Base interactions energy: -304.030 where: short stacking energy: -118.497 Base-Backbone interact. energy: 1.706 local terms energy: -113.596410 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 13.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -388.040059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.040059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.151979 (E_RNA) where: Base-Base interactions energy: -285.907 where: short stacking energy: -104.288 Base-Backbone interact. energy: -0.090 local terms energy: -110.154730 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -578.830968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.830968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.219900 (E_RNA) where: Base-Base interactions energy: -421.657 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.279 local terms energy: -157.284033 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -47.468 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: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -533.637938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.637938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.045402 (E_RNA) where: Base-Base interactions energy: -392.355 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.560 local terms energy: -144.130705 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -516.076642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.076642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.735744 (E_RNA) where: Base-Base interactions energy: -379.896 where: short stacking energy: -137.242 Base-Backbone interact. energy: -0.726 local terms energy: -138.113602 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 2.659 (S_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: -484.479561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.479561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.653552 (E_RNA) where: Base-Base interactions energy: -349.871 where: short stacking energy: -136.767 Base-Backbone interact. energy: -0.855 local terms energy: -139.315760 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -516.541166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.541166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.660737 (E_RNA) where: Base-Base interactions energy: -379.026 where: short stacking energy: -138.103 Base-Backbone interact. energy: -0.039 local terms energy: -138.596524 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 1.120 (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: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -489.113904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.113904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.102235 (E_RNA) where: Base-Base interactions energy: -368.886 where: short stacking energy: -140.760 Base-Backbone interact. energy: -0.906 local terms energy: -123.310031 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -464.143790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.143790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.567070 (E_RNA) where: Base-Base interactions energy: -333.374 where: short stacking energy: -133.093 Base-Backbone interact. energy: -0.421 local terms energy: -143.771960 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 13.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -447.436484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.436484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.559147 (E_RNA) where: Base-Base interactions energy: -335.504 where: short stacking energy: -120.562 Base-Backbone interact. energy: -0.727 local terms energy: -115.328048 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -417.563507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.563507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.757809 (E_RNA) where: Base-Base interactions energy: -297.057 where: short stacking energy: -116.992 Base-Backbone interact. energy: -0.839 local terms energy: -126.861522 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -413.909135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.909135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.644647 (E_RNA) where: Base-Base interactions energy: -308.653 where: short stacking energy: -104.059 Base-Backbone interact. energy: 3.119 local terms energy: -113.110579 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 4.736 (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: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -588.879379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.879379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.099695 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.348 local terms energy: -164.343736 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -536.717500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.717500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.467940 (E_RNA) where: Base-Base interactions energy: -392.640 where: short stacking energy: -150.506 Base-Backbone interact. energy: -1.210 local terms energy: -144.617776 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -40.116 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: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -520.419454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.419454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.607511 (E_RNA) where: Base-Base interactions energy: -378.493 where: short stacking energy: -138.805 Base-Backbone interact. energy: -0.720 local terms energy: -143.394532 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -515.730677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.730677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.350431 (E_RNA) where: Base-Base interactions energy: -376.272 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.062 local terms energy: -140.016592 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -33.584 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: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -474.306983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.306983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.028018 (E_RNA) where: Base-Base interactions energy: -353.279 where: short stacking energy: -128.334 Base-Backbone interact. energy: -0.170 local terms energy: -131.249191 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 9.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -483.333285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.333285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.895091 (E_RNA) where: Base-Base interactions energy: -360.426 where: short stacking energy: -140.913 Base-Backbone interact. energy: -0.806 local terms energy: -132.663062 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 10.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -467.169404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.169404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.364464 (E_RNA) where: Base-Base interactions energy: -345.802 where: short stacking energy: -130.419 Base-Backbone interact. energy: 1.531 local terms energy: -133.094003 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 10.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -424.409510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.409510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.495748 (E_RNA) where: Base-Base interactions energy: -305.297 where: short stacking energy: -107.687 Base-Backbone interact. energy: 1.576 local terms energy: -125.774877 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -439.816075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.816075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.733966 (E_RNA) where: Base-Base interactions energy: -324.850 where: short stacking energy: -124.318 Base-Backbone interact. energy: -0.072 local terms energy: -125.812517 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 10.918 (S_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: 23 Temperature: 1.350000 Total energy: -403.053660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.053660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.917635 (E_RNA) where: Base-Base interactions energy: -296.611 where: short stacking energy: -104.265 Base-Backbone interact. energy: -0.219 local terms energy: -112.087567 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -585.061994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.061994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.208395 (E_RNA) where: Base-Base interactions energy: -423.698 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.315 local terms energy: -161.195448 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -536.639048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.639048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.487957 (E_RNA) where: Base-Base interactions energy: -385.794 where: short stacking energy: -144.765 Base-Backbone interact. energy: -1.178 local terms energy: -151.515486 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 1.849 (S_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: 24 Temperature: 1.000000 Total energy: -519.491159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.491159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.909774 (E_RNA) where: Base-Base interactions energy: -379.089 where: short stacking energy: -131.493 Base-Backbone interact. energy: -0.018 local terms energy: -140.802680 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -517.192488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.192488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.798599 (E_RNA) where: Base-Base interactions energy: -380.256 where: short stacking energy: -138.539 Base-Backbone interact. energy: 1.031 local terms energy: -139.574414 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 1.606 (S_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: -493.402020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.402020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.290163 (E_RNA) where: Base-Base interactions energy: -372.077 where: short stacking energy: -141.687 Base-Backbone interact. energy: -0.473 local terms energy: -131.740149 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 10.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -461.126592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.126592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.708985 (E_RNA) where: Base-Base interactions energy: -337.745 where: short stacking energy: -128.978 Base-Backbone interact. energy: -0.579 local terms energy: -134.384593 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 11.582 (S_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: 24 Temperature: 1.200000 Total energy: -479.579345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.579345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.727365 (E_RNA) where: Base-Base interactions energy: -362.460 where: short stacking energy: -137.355 Base-Backbone interact. energy: -0.342 local terms energy: -121.925329 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -429.166217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.166217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.320313 (E_RNA) where: Base-Base interactions energy: -321.615 where: short stacking energy: -114.673 Base-Backbone interact. energy: 2.162 local terms energy: -115.867392 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -429.946952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.946952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.160722 (E_RNA) where: Base-Base interactions energy: -324.797 where: short stacking energy: -121.467 Base-Backbone interact. energy: -0.308 local terms energy: -111.055595 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -12.448 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 6.214 (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: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -407.006054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.006054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.165570 (E_RNA) where: Base-Base interactions energy: -313.833 where: short stacking energy: -108.624 Base-Backbone interact. energy: -0.171 local terms energy: -101.160857 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 8.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -578.828901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.828901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.042692 (E_RNA) where: Base-Base interactions energy: -416.031 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.592 local terms energy: -162.420009 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -535.996165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.996165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.125461 (E_RNA) where: Base-Base interactions energy: -386.947 where: short stacking energy: -141.491 Base-Backbone interact. energy: -0.319 local terms energy: -149.859018 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -39.702 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: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -519.037922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.037922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.804666 (E_RNA) where: Base-Base interactions energy: -382.051 where: short stacking energy: -137.722 Base-Backbone interact. energy: 0.867 local terms energy: -138.620931 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -35.424 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: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -515.354605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.354605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.497447 (E_RNA) where: Base-Base interactions energy: -382.737 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.551 local terms energy: -139.209232 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -500.055600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.055600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.274968 (E_RNA) where: Base-Base interactions energy: -361.566 where: short stacking energy: -136.055 Base-Backbone interact. energy: 0.857 local terms energy: -141.565215 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -37.209 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -470.888680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.888680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.863668 (E_RNA) where: Base-Base interactions energy: -353.569 where: short stacking energy: -131.652 Base-Backbone interact. energy: 0.846 local terms energy: -127.140555 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 8.975 (S_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: 25 Temperature: 1.200000 Total energy: -446.284481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.284481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.456717 (E_RNA) where: Base-Base interactions energy: -330.561 where: short stacking energy: -128.434 Base-Backbone interact. energy: 1.713 local terms energy: -127.608745 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -32.834 Dist. restrs. and SS energy: 10.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -421.383543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.383543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.943575 (E_RNA) where: Base-Base interactions energy: -308.580 where: short stacking energy: -108.216 Base-Backbone interact. energy: 1.219 local terms energy: -119.582464 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -427.942795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.942795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.936490 (E_RNA) where: Base-Base interactions energy: -312.816 where: short stacking energy: -118.493 Base-Backbone interact. energy: -2.139 local terms energy: -125.981632 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: 12.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -403.640933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.640933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.822071 (E_RNA) where: Base-Base interactions energy: -306.408 where: short stacking energy: -111.305 Base-Backbone interact. energy: -0.220 local terms energy: -107.194121 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 10.181 (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: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -571.446045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.446045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.866206 (E_RNA) where: Base-Base interactions energy: -415.388 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.153 local terms energy: -156.325678 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -528.074092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.074092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.873185 (E_RNA) where: Base-Base interactions energy: -379.037 where: short stacking energy: -135.415 Base-Backbone interact. energy: -0.663 local terms energy: -151.173085 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 2.799 (S_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: -524.672203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.672203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.936916 (E_RNA) where: Base-Base interactions energy: -389.242 where: short stacking energy: -145.628 Base-Backbone interact. energy: 0.258 local terms energy: -139.952914 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 4.265 (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: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -522.890276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.890276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.495627 (E_RNA) where: Base-Base interactions energy: -386.924 where: short stacking energy: -142.359 Base-Backbone interact. energy: -0.091 local terms energy: -136.481469 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -514.897230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.897230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.836391 (E_RNA) where: Base-Base interactions energy: -389.497 where: short stacking energy: -141.225 Base-Backbone interact. energy: 0.290 local terms energy: -127.629128 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 1.939 (S_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: 26 Temperature: 1.150000 Total energy: -465.167007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.167007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.440930 (E_RNA) where: Base-Base interactions energy: -344.013 where: short stacking energy: -129.582 Base-Backbone interact. energy: -1.237 local terms energy: -128.190342 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 8.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -441.894410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.894410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.887550 (E_RNA) where: Base-Base interactions energy: -325.343 where: short stacking energy: -116.540 Base-Backbone interact. energy: -0.122 local terms energy: -120.422541 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -439.264805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.264805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.837761 (E_RNA) where: Base-Base interactions energy: -328.206 where: short stacking energy: -128.302 Base-Backbone interact. energy: 0.426 local terms energy: -120.057147 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 8.573 (S_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: 26 Temperature: 1.300000 Total energy: -418.131184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.131184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.350933 (E_RNA) where: Base-Base interactions energy: -310.592 where: short stacking energy: -117.167 Base-Backbone interact. energy: -0.623 local terms energy: -116.422945 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 8.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -390.288690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.288690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.121262 (E_RNA) where: Base-Base interactions energy: -289.163 where: short stacking energy: -112.242 Base-Backbone interact. energy: -0.167 local terms energy: -114.790474 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 13.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -567.280325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.280325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.767306 (E_RNA) where: Base-Base interactions energy: -414.728 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.081 local terms energy: -153.363572 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -529.522796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.522796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.548515 (E_RNA) where: Base-Base interactions energy: -395.489 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.627 local terms energy: -141.433089 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -523.281661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.281661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.690643 (E_RNA) where: Base-Base interactions energy: -374.443 where: short stacking energy: -137.913 Base-Backbone interact. energy: -1.161 local terms energy: -153.086939 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 5.409 (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: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -532.120047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.120047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.241965 (E_RNA) where: Base-Base interactions energy: -388.543 where: short stacking energy: -148.760 Base-Backbone interact. energy: -0.635 local terms energy: -144.064418 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -516.294205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.294205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.794408 (E_RNA) where: Base-Base interactions energy: -380.604 where: short stacking energy: -134.674 Base-Backbone interact. energy: 3.136 local terms energy: -139.325697 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -41.736 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: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -473.764825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.764825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.029914 (E_RNA) where: Base-Base interactions energy: -350.303 where: short stacking energy: -127.315 Base-Backbone interact. energy: -0.899 local terms energy: -132.827583 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 10.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -424.790876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.790876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.460843 (E_RNA) where: Base-Base interactions energy: -304.288 where: short stacking energy: -108.509 Base-Backbone interact. energy: -0.049 local terms energy: -127.124006 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -452.327691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.327691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.607047 (E_RNA) where: Base-Base interactions energy: -341.018 where: short stacking energy: -133.465 Base-Backbone interact. energy: 0.190 local terms energy: -121.779226 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 10.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -429.399581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.399581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.442282 (E_RNA) where: Base-Base interactions energy: -309.950 where: short stacking energy: -120.700 Base-Backbone interact. energy: 1.352 local terms energy: -127.069920 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -390.261235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.261235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.586329 (E_RNA) where: Base-Base interactions energy: -287.157 where: short stacking energy: -109.201 Base-Backbone interact. energy: -0.215 local terms energy: -109.214041 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -575.161434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.161434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.607989 (E_RNA) where: Base-Base interactions energy: -429.733 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.444 local terms energy: -146.334938 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -530.629829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.629829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.626824 (E_RNA) where: Base-Base interactions energy: -394.570 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.467 local terms energy: -143.589423 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 7.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -537.445558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.445558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.176577 (E_RNA) where: Base-Base interactions energy: -386.464 where: short stacking energy: -145.078 Base-Backbone interact. energy: 1.224 local terms energy: -152.935751 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -41.306 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: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -522.086369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.086369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.743789 (E_RNA) where: Base-Base interactions energy: -378.117 where: short stacking energy: -140.972 Base-Backbone interact. energy: -0.696 local terms energy: -147.930765 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -535.196242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.196242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.660514 (E_RNA) where: Base-Base interactions energy: -388.857 where: short stacking energy: -146.505 Base-Backbone interact. energy: 1.438 local terms energy: -148.241535 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -478.968377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.968377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.853159 (E_RNA) where: Base-Base interactions energy: -352.555 where: short stacking energy: -134.552 Base-Backbone interact. energy: -1.326 local terms energy: -128.972618 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -444.812338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.812338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.670307 (E_RNA) where: Base-Base interactions energy: -341.215 where: short stacking energy: -124.714 Base-Backbone interact. energy: 0.324 local terms energy: -112.779281 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 8.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -417.214861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.214861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.090210 (E_RNA) where: Base-Base interactions energy: -299.274 where: short stacking energy: -106.609 Base-Backbone interact. energy: -3.181 local terms energy: -119.635877 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -26.777 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: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -391.958771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.958771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.739626 (E_RNA) where: Base-Base interactions energy: -287.608 where: short stacking energy: -107.477 Base-Backbone interact. energy: -0.506 local terms energy: -116.625917 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 12.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -436.309678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.309678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.328511 (E_RNA) where: Base-Base interactions energy: -324.005 where: short stacking energy: -117.318 Base-Backbone interact. energy: -0.732 local terms energy: -120.588559 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.997 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -576.623592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.623592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.811621 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.134 local terms energy: -157.425937 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -545.251115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.251115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.843433 (E_RNA) where: Base-Base interactions energy: -392.297 where: short stacking energy: -145.005 Base-Backbone interact. energy: 0.338 local terms energy: -154.885062 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -524.902087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.902087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.312796 (E_RNA) where: Base-Base interactions energy: -383.770 where: short stacking energy: -140.046 Base-Backbone interact. energy: -0.418 local terms energy: -148.125315 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -557.023142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.023142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.754639 (E_RNA) where: Base-Base interactions energy: -414.257 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.143 local terms energy: -143.354206 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -44.692 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: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -509.602108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.602108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.773808 (E_RNA) where: Base-Base interactions energy: -376.387 where: short stacking energy: -144.283 Base-Backbone interact. energy: -0.136 local terms energy: -136.250691 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 3.172 (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: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -477.562264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.562264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.762434 (E_RNA) where: Base-Base interactions energy: -356.749 where: short stacking energy: -129.351 Base-Backbone interact. energy: -1.214 local terms energy: -127.799495 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 8.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -466.257348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.257348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.893287 (E_RNA) where: Base-Base interactions energy: -349.414 where: short stacking energy: -135.988 Base-Backbone interact. energy: -0.651 local terms energy: -121.827915 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -403.626052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.626052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.129957 (E_RNA) where: Base-Base interactions energy: -295.565 where: short stacking energy: -99.525 Base-Backbone interact. energy: 4.367 local terms energy: -120.932456 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 8.504 (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: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -397.565627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.565627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.732998 (E_RNA) where: Base-Base interactions energy: -298.680 where: short stacking energy: -101.095 Base-Backbone interact. energy: 0.819 local terms energy: -109.872176 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 10.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -454.625214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.625214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.016615 (E_RNA) where: Base-Base interactions energy: -344.815 where: short stacking energy: -106.401 Base-Backbone interact. energy: 0.077 local terms energy: -113.281606 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -550.999605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.999605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.964804 (E_RNA) where: Base-Base interactions energy: -397.860 where: short stacking energy: -150.775 Base-Backbone interact. energy: 2.963 local terms energy: -159.068295 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -576.761994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.761994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.935717 (E_RNA) where: Base-Base interactions energy: -418.528 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.338 local terms energy: -158.069834 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -567.084907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.084907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.309580 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.510 local terms energy: -153.764752 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -512.191783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.191783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.396398 (E_RNA) where: Base-Base interactions energy: -383.646 where: short stacking energy: -151.061 Base-Backbone interact. energy: -0.496 local terms energy: -134.254145 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 6.205 (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: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -515.753077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.753077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.886707 (E_RNA) where: Base-Base interactions energy: -383.458 where: short stacking energy: -143.267 Base-Backbone interact. energy: -0.884 local terms energy: -136.666882 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -460.492006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.492006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.050581 (E_RNA) where: Base-Base interactions energy: -345.364 where: short stacking energy: -133.236 Base-Backbone interact. energy: -1.767 local terms energy: -121.919746 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -479.981513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.981513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.661546 (E_RNA) where: Base-Base interactions energy: -354.099 where: short stacking energy: -137.546 Base-Backbone interact. energy: -1.658 local terms energy: -130.904083 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 6.680 (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: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -403.913046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.913046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.006066 (E_RNA) where: Base-Base interactions energy: -295.895 where: short stacking energy: -102.118 Base-Backbone interact. energy: -0.197 local terms energy: -115.913671 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -441.490170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.490170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.110313 (E_RNA) where: Base-Base interactions energy: -326.384 where: short stacking energy: -121.096 Base-Backbone interact. energy: -0.101 local terms energy: -121.625552 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -344.724418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.724418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.748840 (E_RNA) where: Base-Base interactions energy: -252.759 where: short stacking energy: -86.264 Base-Backbone interact. energy: -0.085 local terms energy: -103.904756 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 12.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -554.373972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.373972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.440479 (E_RNA) where: Base-Base interactions energy: -396.695 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.260 local terms energy: -158.484763 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -40.299 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: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -575.021803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.021803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.576107 (E_RNA) where: Base-Base interactions energy: -421.588 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.243 local terms energy: -153.801168 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -569.408131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.408131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.160965 (E_RNA) where: Base-Base interactions energy: -420.410 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.311 local terms energy: -149.440356 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -511.787636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.787636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.577178 (E_RNA) where: Base-Base interactions energy: -389.966 where: short stacking energy: -135.255 Base-Backbone interact. energy: -0.206 local terms energy: -124.405537 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -495.756436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.756436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.043150 (E_RNA) where: Base-Base interactions energy: -373.493 where: short stacking energy: -143.976 Base-Backbone interact. energy: -0.178 local terms energy: -128.371869 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -476.924416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.924416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.731333 (E_RNA) where: Base-Base interactions energy: -345.661 where: short stacking energy: -126.623 Base-Backbone interact. energy: -1.121 local terms energy: -134.948773 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 4.807 (S_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: 31 Temperature: 1.200000 Total energy: -437.649276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.649276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.599972 (E_RNA) where: Base-Base interactions energy: -326.105 where: short stacking energy: -116.977 Base-Backbone interact. energy: -1.117 local terms energy: -119.377697 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 8.951 (S_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: 31 Temperature: 1.250000 Total energy: -438.564971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.564971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.365350 (E_RNA) where: Base-Base interactions energy: -327.865 where: short stacking energy: -109.631 Base-Backbone interact. energy: -0.595 local terms energy: -116.950136 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -398.279631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.279631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.408429 (E_RNA) where: Base-Base interactions energy: -314.109 where: short stacking energy: -103.466 Base-Backbone interact. energy: -1.144 local terms energy: -87.155846 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -308.900133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.900133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.286166 (E_RNA) where: Base-Base interactions energy: -237.113 where: short stacking energy: -85.616 Base-Backbone interact. energy: -0.832 local terms energy: -85.340766 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -2.517 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 14.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -582.151654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.151654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.214907 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.002 local terms energy: -154.414271 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -47.590 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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -541.938009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.938009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.526155 (E_RNA) where: Base-Base interactions energy: -388.999 where: short stacking energy: -142.933 Base-Backbone interact. energy: 6.971 local terms energy: -160.498747 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -524.066624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.066624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.048300 (E_RNA) where: Base-Base interactions energy: -391.543 where: short stacking energy: -136.337 Base-Backbone interact. energy: -0.258 local terms energy: -135.247973 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 2.982 (S_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: 32 Temperature: 1.050000 Total energy: -568.774186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.774186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.990743 (E_RNA) where: Base-Base interactions energy: -427.479 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.011 local terms energy: -141.500607 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -46.065 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: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -488.388547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.388547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.583747 (E_RNA) where: Base-Base interactions energy: -363.340 where: short stacking energy: -139.986 Base-Backbone interact. energy: -1.045 local terms energy: -130.198938 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -500.214089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.214089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.518428 (E_RNA) where: Base-Base interactions energy: -368.418 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.199 local terms energy: -133.900930 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 2.304 (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: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -446.489891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.489891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.647506 (E_RNA) where: Base-Base interactions energy: -336.468 where: short stacking energy: -116.299 Base-Backbone interact. energy: 4.792 local terms energy: -117.970692 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -439.587671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.587671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.488239 (E_RNA) where: Base-Base interactions energy: -332.350 where: short stacking energy: -129.224 Base-Backbone interact. energy: 0.186 local terms energy: -116.324539 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 8.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -394.170739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.170739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.331673 (E_RNA) where: Base-Base interactions energy: -296.845 where: short stacking energy: -102.995 Base-Backbone interact. energy: 1.279 local terms energy: -111.765900 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 13.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -311.306339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.306339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.498436 (E_RNA) where: Base-Base interactions energy: -249.810 where: short stacking energy: -86.737 Base-Backbone interact. energy: -0.264 local terms energy: -77.726382 where: bonds (distance) C4'-P energy: -8.537 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -12.598 Dist. restrs. and SS energy: 16.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -580.490986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.490986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.788481 (E_RNA) where: Base-Base interactions energy: -423.946 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.002 local terms energy: -156.839994 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -45.960 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: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -533.219985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.219985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.574269 (E_RNA) where: Base-Base interactions energy: -396.051 where: short stacking energy: -144.206 Base-Backbone interact. energy: 0.538 local terms energy: -143.061089 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -533.884377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.884377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.432943 (E_RNA) where: Base-Base interactions energy: -391.427 where: short stacking energy: -146.523 Base-Backbone interact. energy: -0.463 local terms energy: -143.543543 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 1.549 (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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -558.548905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.548905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.871476 (E_RNA) where: Base-Base interactions energy: -417.019 where: short stacking energy: -159.172 Base-Backbone interact. energy: -0.292 local terms energy: -141.560629 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -47.144 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: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -494.075110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.075110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.927227 (E_RNA) where: Base-Base interactions energy: -365.036 where: short stacking energy: -129.176 Base-Backbone interact. energy: 1.217 local terms energy: -133.108345 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 2.852 (S_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: 33 Temperature: 1.150000 Total energy: -458.038315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.038315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.762683 (E_RNA) where: Base-Base interactions energy: -338.478 where: short stacking energy: -125.346 Base-Backbone interact. energy: -0.363 local terms energy: -124.204936 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -490.422776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.422776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.100267 (E_RNA) where: Base-Base interactions energy: -361.706 where: short stacking energy: -130.623 Base-Backbone interact. energy: -1.093 local terms energy: -132.598030 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -441.352955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.352955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.667048 (E_RNA) where: Base-Base interactions energy: -318.291 where: short stacking energy: -119.816 Base-Backbone interact. energy: 0.977 local terms energy: -128.352929 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 4.314 (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: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -393.763464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.763464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.184885 (E_RNA) where: Base-Base interactions energy: -284.655 where: short stacking energy: -103.816 Base-Backbone interact. energy: 0.422 local terms energy: -118.952090 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 9.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -329.242875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.242875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.223865 (E_RNA) where: Base-Base interactions energy: -241.104 where: short stacking energy: -83.506 Base-Backbone interact. energy: -1.343 local terms energy: -110.611646 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 22.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -594.267026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.267026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.055866 (E_RNA) where: Base-Base interactions energy: -442.102 where: short stacking energy: -175.768 Base-Backbone interact. energy: -0.081 local terms energy: -152.872379 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -531.453521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.453521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.607883 (E_RNA) where: Base-Base interactions energy: -391.006 where: short stacking energy: -142.079 Base-Backbone interact. energy: -0.348 local terms energy: -142.254335 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -533.262812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.262812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.693507 (E_RNA) where: Base-Base interactions energy: -391.859 where: short stacking energy: -143.616 Base-Backbone interact. energy: 2.339 local terms energy: -144.173318 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -562.832464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.832464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.022019 (E_RNA) where: Base-Base interactions energy: -422.057 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.051 local terms energy: -140.913997 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -491.552844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.552844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.907206 (E_RNA) where: Base-Base interactions energy: -356.770 where: short stacking energy: -136.232 Base-Backbone interact. energy: 0.277 local terms energy: -139.413814 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 4.354 (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: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -467.779219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.779219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.274651 (E_RNA) where: Base-Base interactions energy: -339.709 where: short stacking energy: -117.679 Base-Backbone interact. energy: 0.415 local terms energy: -132.980038 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 4.495 (S_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: 34 Temperature: 1.200000 Total energy: -500.649049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.649049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.225497 (E_RNA) where: Base-Base interactions energy: -372.953 where: short stacking energy: -137.262 Base-Backbone interact. energy: 2.385 local terms energy: -132.093252 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -472.645566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.645566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.208026 (E_RNA) where: Base-Base interactions energy: -351.174 where: short stacking energy: -128.906 Base-Backbone interact. energy: 1.500 local terms energy: -127.533927 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -402.808861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.808861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.719413 (E_RNA) where: Base-Base interactions energy: -296.169 where: short stacking energy: -114.852 Base-Backbone interact. energy: -1.784 local terms energy: -114.766505 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 9.911 (S_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: -342.963310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.963310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.291600 (E_RNA) where: Base-Base interactions energy: -256.021 where: short stacking energy: -98.645 Base-Backbone interact. energy: -0.349 local terms energy: -96.921509 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 10.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -589.528490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.528490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.732664 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.007 local terms energy: -163.915166 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -535.750789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.750789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.213303 (E_RNA) where: Base-Base interactions energy: -389.492 where: short stacking energy: -140.783 Base-Backbone interact. energy: -0.490 local terms energy: -146.231226 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -531.721022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.721022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.748388 (E_RNA) where: Base-Base interactions energy: -386.698 where: short stacking energy: -136.267 Base-Backbone interact. energy: -0.025 local terms energy: -147.025623 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 2.027 (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: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -561.459552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.459552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.947861 (E_RNA) where: Base-Base interactions energy: -419.573 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.008 local terms energy: -142.366563 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -498.550561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.550561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.843150 (E_RNA) where: Base-Base interactions energy: -361.722 where: short stacking energy: -137.288 Base-Backbone interact. energy: -0.297 local terms energy: -139.823968 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -488.262567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.262567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.737389 (E_RNA) where: Base-Base interactions energy: -366.203 where: short stacking energy: -133.940 Base-Backbone interact. energy: 0.045 local terms energy: -128.579633 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -457.504955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.504955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.547662 (E_RNA) where: Base-Base interactions energy: -328.367 where: short stacking energy: -117.899 Base-Backbone interact. energy: -0.551 local terms energy: -132.630201 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. 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: -454.237440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.237440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.538310 (E_RNA) where: Base-Base interactions energy: -347.910 where: short stacking energy: -131.487 Base-Backbone interact. energy: 0.134 local terms energy: -113.762059 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -11.723 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -393.334140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.334140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.328876 (E_RNA) where: Base-Base interactions energy: -295.680 where: short stacking energy: -111.238 Base-Backbone interact. energy: 0.650 local terms energy: -111.298473 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 12.995 (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: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -339.316702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.316702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.659297 (E_RNA) where: Base-Base interactions energy: -256.636 where: short stacking energy: -96.005 Base-Backbone interact. energy: 0.609 local terms energy: -91.632955 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 8.343 (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: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -587.143613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.143613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.571356 (E_RNA) where: Base-Base interactions energy: -441.566 where: short stacking energy: -174.893 Base-Backbone interact. energy: -0.001 local terms energy: -146.004016 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -544.987061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.987061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.517748 (E_RNA) where: Base-Base interactions energy: -391.412 where: short stacking energy: -149.926 Base-Backbone interact. energy: -0.445 local terms energy: -153.660577 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -572.901638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.901638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.124532 (E_RNA) where: Base-Base interactions energy: -422.031 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.003 local terms energy: -151.090897 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -48.005 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: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -514.785067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.785067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.135281 (E_RNA) where: Base-Base interactions energy: -383.840 where: short stacking energy: -137.389 Base-Backbone interact. energy: -0.065 local terms energy: -132.230045 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -498.008997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.008997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.744962 (E_RNA) where: Base-Base interactions energy: -366.465 where: short stacking energy: -134.297 Base-Backbone interact. energy: -0.209 local terms energy: -138.997104 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.926 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -487.560650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.560650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.629653 (E_RNA) where: Base-Base interactions energy: -357.697 where: short stacking energy: -139.462 Base-Backbone interact. energy: 2.975 local terms energy: -138.906847 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 6.069 (S_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: 36 Temperature: 1.200000 Total energy: -478.041072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.041072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.545662 (E_RNA) where: Base-Base interactions energy: -351.666 where: short stacking energy: -127.512 Base-Backbone interact. energy: -0.058 local terms energy: -129.821616 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 3.505 (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: 36 Temperature: 1.250000 Total energy: -457.179921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.179921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.883527 (E_RNA) where: Base-Base interactions energy: -342.040 where: short stacking energy: -133.517 Base-Backbone interact. energy: -0.709 local terms energy: -124.135333 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 9.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -407.190794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.190794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.182978 (E_RNA) where: Base-Base interactions energy: -307.441 where: short stacking energy: -112.298 Base-Backbone interact. energy: 0.966 local terms energy: -109.708676 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -349.719055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.719055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.863662 (E_RNA) where: Base-Base interactions energy: -248.067 where: short stacking energy: -92.406 Base-Backbone interact. energy: -0.240 local terms energy: -115.105758 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -26.844 Dist. restrs. and SS energy: 13.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -588.834710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.834710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.065238 (E_RNA) where: Base-Base interactions energy: -434.322 where: short stacking energy: -172.660 Base-Backbone interact. energy: -0.028 local terms energy: -154.715076 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -48.053 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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -583.145416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.145416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.347123 (E_RNA) where: Base-Base interactions energy: -432.264 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.001 local terms energy: -151.082651 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -541.117803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.117803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.357752 (E_RNA) where: Base-Base interactions energy: -388.699 where: short stacking energy: -144.271 Base-Backbone interact. energy: 3.483 local terms energy: -156.141936 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -43.212 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: 37 Temperature: 1.050000 Total energy: -502.674650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.674650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.705764 (E_RNA) where: Base-Base interactions energy: -358.734 where: short stacking energy: -138.556 Base-Backbone interact. energy: -0.357 local terms energy: -147.648340 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -503.817693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.817693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.959108 (E_RNA) where: Base-Base interactions energy: -374.411 where: short stacking energy: -132.558 Base-Backbone interact. energy: -1.053 local terms energy: -129.495950 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -35.532 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: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -497.980067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.980067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.022535 (E_RNA) where: Base-Base interactions energy: -365.898 where: short stacking energy: -137.297 Base-Backbone interact. energy: -1.012 local terms energy: -136.112293 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -483.270129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.270129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.702956 (E_RNA) where: Base-Base interactions energy: -360.298 where: short stacking energy: -123.586 Base-Backbone interact. energy: 3.259 local terms energy: -128.663851 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 2.433 (S_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: 37 Temperature: 1.250000 Total energy: -416.361267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.361267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.604232 (E_RNA) where: Base-Base interactions energy: -303.206 where: short stacking energy: -115.751 Base-Backbone interact. energy: -0.484 local terms energy: -123.913671 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 11.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -445.887432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.887432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.404579 (E_RNA) where: Base-Base interactions energy: -334.275 where: short stacking energy: -123.428 Base-Backbone interact. energy: -0.373 local terms energy: -118.756841 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -388.254719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.254719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.151940 (E_RNA) where: Base-Base interactions energy: -292.591 where: short stacking energy: -102.716 Base-Backbone interact. energy: 0.498 local terms energy: -110.058291 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 13.897 (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: 38 Temperature: 0.900000 Total energy: -586.640978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.640978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.925683 (E_RNA) where: Base-Base interactions energy: -432.735 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.001 local terms energy: -154.190296 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -586.422035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.422035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.538197 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.004 local terms energy: -163.639432 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -47.576 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: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -545.958350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.958350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.936683 (E_RNA) where: Base-Base interactions energy: -396.394 where: short stacking energy: -149.639 Base-Backbone interact. energy: -1.241 local terms energy: -149.301080 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -510.945164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.945164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.270217 (E_RNA) where: Base-Base interactions energy: -368.468 where: short stacking energy: -135.034 Base-Backbone interact. energy: -0.495 local terms energy: -147.646537 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -504.052549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.052549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.972750 (E_RNA) where: Base-Base interactions energy: -369.313 where: short stacking energy: -136.010 Base-Backbone interact. energy: 2.904 local terms energy: -147.563815 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 9.920 (S_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: 38 Temperature: 1.150000 Total energy: -503.870865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.870865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.354859 (E_RNA) where: Base-Base interactions energy: -373.346 where: short stacking energy: -138.764 Base-Backbone interact. energy: 0.051 local terms energy: -132.059698 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -472.296266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.296266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.062894 (E_RNA) where: Base-Base interactions energy: -354.653 where: short stacking energy: -122.070 Base-Backbone interact. energy: 1.061 local terms energy: -121.470805 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -427.066083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.066083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.148579 (E_RNA) where: Base-Base interactions energy: -319.035 where: short stacking energy: -127.973 Base-Backbone interact. energy: -1.225 local terms energy: -115.889331 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 9.082 (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: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -445.585276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.585276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.306189 (E_RNA) where: Base-Base interactions energy: -323.274 where: short stacking energy: -112.260 Base-Backbone interact. energy: -0.069 local terms energy: -125.963444 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -433.721778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.721778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.363720 (E_RNA) where: Base-Base interactions energy: -322.261 where: short stacking energy: -122.745 Base-Backbone interact. energy: -0.235 local terms energy: -118.867592 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -594.027343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.027343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.140261 (E_RNA) where: Base-Base interactions energy: -433.191 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.126 local terms energy: -160.823399 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.430 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: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -581.381836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.381836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.258270 (E_RNA) where: Base-Base interactions energy: -424.055 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.003 local terms energy: -158.200545 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -550.167075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.167075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.532545 (E_RNA) where: Base-Base interactions energy: -406.071 where: short stacking energy: -146.246 Base-Backbone interact. energy: -0.631 local terms energy: -145.830817 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -508.382938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.382938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.237702 (E_RNA) where: Base-Base interactions energy: -374.449 where: short stacking energy: -137.943 Base-Backbone interact. energy: -1.225 local terms energy: -138.563716 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -504.651045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.651045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.720216 (E_RNA) where: Base-Base interactions energy: -374.373 where: short stacking energy: -138.923 Base-Backbone interact. energy: -1.061 local terms energy: -138.286177 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 9.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -476.504819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.504819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.949116 (E_RNA) where: Base-Base interactions energy: -349.407 where: short stacking energy: -122.729 Base-Backbone interact. energy: 1.420 local terms energy: -132.962301 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 4.444 (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: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -472.714173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.714173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.528704 (E_RNA) where: Base-Base interactions energy: -336.471 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.005 local terms energy: -138.052071 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. 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: -459.968403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.968403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.585896 (E_RNA) where: Base-Base interactions energy: -343.760 where: short stacking energy: -116.336 Base-Backbone interact. energy: 0.153 local terms energy: -119.979394 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -421.654385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.654385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.702090 (E_RNA) where: Base-Base interactions energy: -311.107 where: short stacking energy: -121.795 Base-Backbone interact. energy: 0.300 local terms energy: -120.894660 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 10.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -436.949809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.949809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.063523 (E_RNA) where: Base-Base interactions energy: -322.983 where: short stacking energy: -119.970 Base-Backbone interact. energy: -0.421 local terms energy: -123.659175 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 10.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -597.208085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.208085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.727574 (E_RNA) where: Base-Base interactions energy: -440.175 where: short stacking energy: -175.397 Base-Backbone interact. energy: -0.045 local terms energy: -157.508115 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -584.403275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.403275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.656591 (E_RNA) where: Base-Base interactions energy: -429.464 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.002 local terms energy: -155.190378 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -47.232 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: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -547.809410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.809410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.846894 (E_RNA) where: Base-Base interactions energy: -389.860 where: short stacking energy: -147.362 Base-Backbone interact. energy: -0.956 local terms energy: -160.030975 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -522.343185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.343185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.339595 (E_RNA) where: Base-Base interactions energy: -380.308 where: short stacking energy: -140.512 Base-Backbone interact. energy: 0.497 local terms energy: -147.528691 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -488.436559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.436559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.902246 (E_RNA) where: Base-Base interactions energy: -363.210 where: short stacking energy: -124.764 Base-Backbone interact. energy: 1.340 local terms energy: -131.135135 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 4.466 (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: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -492.208606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.208606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.120546 (E_RNA) where: Base-Base interactions energy: -360.435 where: short stacking energy: -139.152 Base-Backbone interact. energy: -0.859 local terms energy: -134.826673 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 3.912 (S_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: -453.773782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.773782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.444823 (E_RNA) where: Base-Base interactions energy: -337.537 where: short stacking energy: -112.730 Base-Backbone interact. energy: -0.050 local terms energy: -124.858018 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 8.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -462.241716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.241716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.251082 (E_RNA) where: Base-Base interactions energy: -337.035 where: short stacking energy: -133.415 Base-Backbone interact. energy: -0.144 local terms energy: -131.072191 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -438.275418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.275418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.807042 (E_RNA) where: Base-Base interactions energy: -336.662 where: short stacking energy: -126.667 Base-Backbone interact. energy: -0.840 local terms energy: -111.305443 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 10.532 (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: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -392.137241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.137241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.312814 (E_RNA) where: Base-Base interactions energy: -288.585 where: short stacking energy: -103.942 Base-Backbone interact. energy: -0.553 local terms energy: -113.175141 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 10.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -596.922578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.922578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.088284 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.002 local terms energy: -166.947605 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -48.861 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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -587.937134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.937134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.066627 (E_RNA) where: Base-Base interactions energy: -429.180 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.215 local terms energy: -158.672319 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -47.962 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: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -556.946771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.946771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.080604 (E_RNA) where: Base-Base interactions energy: -401.900 where: short stacking energy: -152.696 Base-Backbone interact. energy: 3.660 local terms energy: -159.840674 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 1.134 (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: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -498.536013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.536013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.527375 (E_RNA) where: Base-Base interactions energy: -368.922 where: short stacking energy: -131.278 Base-Backbone interact. energy: 0.828 local terms energy: -132.433190 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -34.006 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -507.147564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.147564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.662862 (E_RNA) where: Base-Base interactions energy: -378.824 where: short stacking energy: -140.840 Base-Backbone interact. energy: -1.951 local terms energy: -129.887931 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -453.713852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.713852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.724475 (E_RNA) where: Base-Base interactions energy: -327.917 where: short stacking energy: -117.414 Base-Backbone interact. energy: 0.510 local terms energy: -129.317487 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -30.790 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: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -480.458457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.458457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.375533 (E_RNA) where: Base-Base interactions energy: -355.615 where: short stacking energy: -137.325 Base-Backbone interact. energy: -0.275 local terms energy: -138.979329 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 11.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -484.134677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.134677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.465701 (E_RNA) where: Base-Base interactions energy: -358.575 where: short stacking energy: -127.732 Base-Backbone interact. energy: 1.216 local terms energy: -132.105818 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -437.013359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.013359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.781167 (E_RNA) where: Base-Base interactions energy: -321.855 where: short stacking energy: -112.652 Base-Backbone interact. energy: 0.638 local terms energy: -121.563474 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -392.050810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.050810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.164644 (E_RNA) where: Base-Base interactions energy: -295.847 where: short stacking energy: -108.566 Base-Backbone interact. energy: 1.416 local terms energy: -107.734179 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: 10.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -607.090209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.090209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.143016 (E_RNA) where: Base-Base interactions energy: -438.354 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.001 local terms energy: -168.788059 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -593.919175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.919175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089909 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -170.899 Base-Backbone interact. energy: -0.002 local terms energy: -155.581908 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -552.426883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.426883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.909645 (E_RNA) where: Base-Base interactions energy: -414.443 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.643 local terms energy: -137.823082 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -500.539817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.539817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.102869 (E_RNA) where: Base-Base interactions energy: -374.984 where: short stacking energy: -133.157 Base-Backbone interact. energy: 1.521 local terms energy: -130.456501 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -514.951799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.951799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.004553 (E_RNA) where: Base-Base interactions energy: -380.324 where: short stacking energy: -140.685 Base-Backbone interact. energy: 3.045 local terms energy: -138.725462 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -462.024250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.024250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.411421 (E_RNA) where: Base-Base interactions energy: -355.606 where: short stacking energy: -127.687 Base-Backbone interact. energy: 1.139 local terms energy: -114.944972 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -488.018147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.018147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.481764 (E_RNA) where: Base-Base interactions energy: -368.254 where: short stacking energy: -127.164 Base-Backbone interact. energy: 2.748 local terms energy: -123.975431 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -471.978623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.978623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.922452 (E_RNA) where: Base-Base interactions energy: -343.778 where: short stacking energy: -134.621 Base-Backbone interact. energy: -0.381 local terms energy: -139.763141 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 11.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -394.486398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.486398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.614078 (E_RNA) where: Base-Base interactions energy: -299.815 where: short stacking energy: -103.907 Base-Backbone interact. energy: -0.886 local terms energy: -100.912875 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -424.461813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.461813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.231668 (E_RNA) where: Base-Base interactions energy: -330.327 where: short stacking energy: -117.492 Base-Backbone interact. energy: -1.854 local terms energy: -98.050447 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -609.308143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.308143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.596007 (E_RNA) where: Base-Base interactions energy: -441.603 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.000 local terms energy: -167.993309 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -50.635 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: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -591.250035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.250035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.423478 (E_RNA) where: Base-Base interactions energy: -432.688 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.003 local terms energy: -158.732851 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -554.106600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.106600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.630001 (E_RNA) where: Base-Base interactions energy: -407.525 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.426 local terms energy: -146.678722 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -40.249 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: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -518.896392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.896392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.463362 (E_RNA) where: Base-Base interactions energy: -383.380 where: short stacking energy: -142.599 Base-Backbone interact. energy: 0.162 local terms energy: -138.244513 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -480.803928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.803928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.500416 (E_RNA) where: Base-Base interactions energy: -351.439 where: short stacking energy: -124.921 Base-Backbone interact. energy: -0.391 local terms energy: -131.958069 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -492.748379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.748379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.729439 (E_RNA) where: Base-Base interactions energy: -366.608 where: short stacking energy: -137.018 Base-Backbone interact. energy: 2.813 local terms energy: -130.934185 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -443.909950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.909950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.024451 (E_RNA) where: Base-Base interactions energy: -331.247 where: short stacking energy: -121.948 Base-Backbone interact. energy: -0.310 local terms energy: -118.466933 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -481.147652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.147652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.953899 (E_RNA) where: Base-Base interactions energy: -360.273 where: short stacking energy: -131.214 Base-Backbone interact. energy: -1.121 local terms energy: -126.940021 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -407.581498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.581498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.120892 (E_RNA) where: Base-Base interactions energy: -324.959 where: short stacking energy: -112.471 Base-Backbone interact. energy: 5.783 local terms energy: -96.945015 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 8.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -441.432645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.432645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.025092 (E_RNA) where: Base-Base interactions energy: -339.513 where: short stacking energy: -126.321 Base-Backbone interact. energy: 0.646 local terms energy: -108.158004 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -602.616291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.616291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.865624 (E_RNA) where: Base-Base interactions energy: -438.828 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.002 local terms energy: -164.796439 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -586.892067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.892067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.094984 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.158 local terms energy: -153.693451 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -47.499 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: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -545.000406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.000406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.713829 (E_RNA) where: Base-Base interactions energy: -392.832 where: short stacking energy: -150.066 Base-Backbone interact. energy: 1.841 local terms energy: -156.722525 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -515.206517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.206517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.134226 (E_RNA) where: Base-Base interactions energy: -372.843 where: short stacking energy: -143.925 Base-Backbone interact. energy: 0.803 local terms energy: -146.095011 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 2.928 (S_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: 44 Temperature: 1.100000 Total energy: -508.426024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.426024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.539731 (E_RNA) where: Base-Base interactions energy: -373.900 where: short stacking energy: -132.256 Base-Backbone interact. energy: -0.609 local terms energy: -136.030708 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -478.538016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.538016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.957713 (E_RNA) where: Base-Base interactions energy: -360.897 where: short stacking energy: -121.689 Base-Backbone interact. energy: 5.599 local terms energy: -126.660047 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -474.411294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.411294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.445918 (E_RNA) where: Base-Base interactions energy: -353.702 where: short stacking energy: -135.645 Base-Backbone interact. energy: -0.770 local terms energy: -126.777237 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -446.502824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.502824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.478590 (E_RNA) where: Base-Base interactions energy: -335.897 where: short stacking energy: -121.828 Base-Backbone interact. energy: -0.155 local terms energy: -114.426701 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -444.246478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.246478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.361210 (E_RNA) where: Base-Base interactions energy: -335.451 where: short stacking energy: -128.753 Base-Backbone interact. energy: -2.377 local terms energy: -116.533491 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 10.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -360.879010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.879010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.376853 (E_RNA) where: Base-Base interactions energy: -265.049 where: short stacking energy: -107.249 Base-Backbone interact. energy: 2.161 local terms energy: -109.488764 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 11.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -600.381171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.381171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.914193 (E_RNA) where: Base-Base interactions energy: -434.582 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.292 local terms energy: -166.040072 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -51.536 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: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -596.835587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.835587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.927494 (E_RNA) where: Base-Base interactions energy: -427.190 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.123 local terms energy: -169.614330 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -550.899462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.899462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.568047 (E_RNA) where: Base-Base interactions energy: -403.076 where: short stacking energy: -154.507 Base-Backbone interact. energy: -0.680 local terms energy: -151.811693 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 4.669 (S_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: 45 Temperature: 1.050000 Total energy: -508.054493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.054493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.283486 (E_RNA) where: Base-Base interactions energy: -374.982 where: short stacking energy: -144.233 Base-Backbone interact. energy: -0.367 local terms energy: -134.934347 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -517.495892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.495892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.130153 (E_RNA) where: Base-Base interactions energy: -383.200 where: short stacking energy: -144.106 Base-Backbone interact. energy: 0.113 local terms energy: -140.042638 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -493.950595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.950595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.815773 (E_RNA) where: Base-Base interactions energy: -367.821 where: short stacking energy: -139.687 Base-Backbone interact. energy: -0.691 local terms energy: -131.216493 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -485.082300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.082300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.508911 (E_RNA) where: Base-Base interactions energy: -356.730 where: short stacking energy: -129.752 Base-Backbone interact. energy: 1.218 local terms energy: -132.997133 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -462.251163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.251163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.642663 (E_RNA) where: Base-Base interactions energy: -324.989 where: short stacking energy: -120.989 Base-Backbone interact. energy: -0.225 local terms energy: -143.429478 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -445.737761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.737761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.781121 (E_RNA) where: Base-Base interactions energy: -333.718 where: short stacking energy: -114.810 Base-Backbone interact. energy: 0.716 local terms energy: -117.779321 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -367.359504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.359504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.880929 (E_RNA) where: Base-Base interactions energy: -267.078 where: short stacking energy: -97.348 Base-Backbone interact. energy: -0.619 local terms energy: -109.184624 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: 9.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -603.140383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.140383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.515665 (E_RNA) where: Base-Base interactions energy: -433.334 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.122 local terms energy: -170.059604 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.558 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: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -592.759282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.759282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.901035 (E_RNA) where: Base-Base interactions energy: -434.245 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.001 local terms energy: -158.654726 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -549.872563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.872563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.919013 (E_RNA) where: Base-Base interactions energy: -401.689 where: short stacking energy: -143.065 Base-Backbone interact. energy: -1.496 local terms energy: -148.733914 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 2.046 (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: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -510.869362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.869362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.222943 (E_RNA) where: Base-Base interactions energy: -383.713 where: short stacking energy: -144.233 Base-Backbone interact. energy: 3.039 local terms energy: -132.548399 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 2.354 (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: 46 Temperature: 1.100000 Total energy: -504.676544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.676544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.898146 (E_RNA) where: Base-Base interactions energy: -368.603 where: short stacking energy: -136.283 Base-Backbone interact. energy: 0.864 local terms energy: -143.158748 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -485.552356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.552356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.147994 (E_RNA) where: Base-Base interactions energy: -363.354 where: short stacking energy: -137.760 Base-Backbone interact. energy: -0.783 local terms energy: -124.011476 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -475.873308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.873308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.161802 (E_RNA) where: Base-Base interactions energy: -353.044 where: short stacking energy: -130.267 Base-Backbone interact. energy: 0.494 local terms energy: -125.612114 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 2.288 (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: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -454.518057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.518057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.711210 (E_RNA) where: Base-Base interactions energy: -324.845 where: short stacking energy: -120.146 Base-Backbone interact. energy: -0.562 local terms energy: -137.304305 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -428.399415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.399415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.439168 (E_RNA) where: Base-Base interactions energy: -321.630 where: short stacking energy: -102.328 Base-Backbone interact. energy: -0.209 local terms energy: -108.600117 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -362.829583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.829583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.606438 (E_RNA) where: Base-Base interactions energy: -279.418 where: short stacking energy: -100.124 Base-Backbone interact. energy: -0.530 local terms energy: -90.657763 where: bonds (distance) C4'-P energy: -9.463 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -598.899416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.899416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.364288 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -171.873 Base-Backbone interact. energy: -0.002 local terms energy: -163.635272 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -592.892213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.892213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.122638 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.488 local terms energy: -157.888443 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -546.883032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.883032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.160136 (E_RNA) where: Base-Base interactions energy: -398.771 where: short stacking energy: -143.189 Base-Backbone interact. energy: -0.293 local terms energy: -148.096403 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -505.431000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.431000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.214364 (E_RNA) where: Base-Base interactions energy: -368.943 where: short stacking energy: -140.124 Base-Backbone interact. energy: 0.094 local terms energy: -141.364961 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -516.436269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.436269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.843520 (E_RNA) where: Base-Base interactions energy: -386.666 where: short stacking energy: -138.117 Base-Backbone interact. energy: -0.130 local terms energy: -131.047940 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -486.621908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.621908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.604766 (E_RNA) where: Base-Base interactions energy: -365.173 where: short stacking energy: -141.084 Base-Backbone interact. energy: -0.953 local terms energy: -124.478360 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -462.638701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.638701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.163062 (E_RNA) where: Base-Base interactions energy: -351.615 where: short stacking energy: -123.318 Base-Backbone interact. energy: 1.276 local terms energy: -121.824479 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 9.524 (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: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -456.960709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.960709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.274104 (E_RNA) where: Base-Base interactions energy: -335.197 where: short stacking energy: -118.718 Base-Backbone interact. energy: -1.107 local terms energy: -127.970084 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -424.731053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.731053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.232549 (E_RNA) where: Base-Base interactions energy: -326.087 where: short stacking energy: -109.930 Base-Backbone interact. energy: 1.582 local terms energy: -106.727504 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -29.201 Dist. restrs. and SS energy: 6.501 (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: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -351.997282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.997282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.657681 (E_RNA) where: Base-Base interactions energy: -266.410 where: short stacking energy: -85.237 Base-Backbone interact. energy: -0.107 local terms energy: -94.141004 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 8.660 (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: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -599.970041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.970041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.445462 (E_RNA) where: Base-Base interactions energy: -436.918 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.002 local terms energy: -163.525798 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -599.165473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.165473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.434501 (E_RNA) where: Base-Base interactions energy: -430.061 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.001 local terms energy: -169.371783 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -50.706 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: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -553.317256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.317256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.919552 (E_RNA) where: Base-Base interactions energy: -407.165 where: short stacking energy: -148.626 Base-Backbone interact. energy: 3.247 local terms energy: -150.001772 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -41.131 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: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -504.089831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.089831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.607492 (E_RNA) where: Base-Base interactions energy: -376.855 where: short stacking energy: -141.665 Base-Backbone interact. energy: 0.732 local terms energy: -130.484027 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -549.576024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.576024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.403668 (E_RNA) where: Base-Base interactions energy: -407.461 where: short stacking energy: -149.579 Base-Backbone interact. energy: -0.753 local terms energy: -142.189111 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -34.208 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: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -511.033029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.033029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.395763 (E_RNA) where: Base-Base interactions energy: -375.930 where: short stacking energy: -137.346 Base-Backbone interact. energy: -0.172 local terms energy: -138.293391 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -450.774698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.774698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.951729 (E_RNA) where: Base-Base interactions energy: -349.944 where: short stacking energy: -129.304 Base-Backbone interact. energy: 2.478 local terms energy: -108.485786 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -439.980844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.980844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.534119 (E_RNA) where: Base-Base interactions energy: -330.129 where: short stacking energy: -124.648 Base-Backbone interact. energy: -1.507 local terms energy: -116.898185 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 8.553 (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: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -415.146971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.146971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.864552 (E_RNA) where: Base-Base interactions energy: -305.004 where: short stacking energy: -111.680 Base-Backbone interact. energy: -0.494 local terms energy: -119.697107 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 9.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -343.939669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.939669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.266591 (E_RNA) where: Base-Base interactions energy: -265.554 where: short stacking energy: -95.741 Base-Backbone interact. energy: -0.064 local terms energy: -89.648416 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 11.327 (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: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -604.568225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.568225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.758404 (E_RNA) where: Base-Base interactions energy: -441.091 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.001 local terms energy: -163.666578 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -593.422147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.422147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.713203 (E_RNA) where: Base-Base interactions energy: -435.104 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.005 local terms energy: -158.604619 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -560.977628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.977628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.338925 (E_RNA) where: Base-Base interactions energy: -415.835 where: short stacking energy: -156.673 Base-Backbone interact. energy: 0.562 local terms energy: -146.065646 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -541.262827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.262827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.792387 (E_RNA) where: Base-Base interactions energy: -402.050 where: short stacking energy: -144.973 Base-Backbone interact. energy: -0.039 local terms energy: -140.702878 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -495.660620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.660620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.387771 (E_RNA) where: Base-Base interactions energy: -362.617 where: short stacking energy: -137.444 Base-Backbone interact. energy: -0.855 local terms energy: -136.916032 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -504.771470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.771470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.053581 (E_RNA) where: Base-Base interactions energy: -363.359 where: short stacking energy: -139.674 Base-Backbone interact. energy: 1.002 local terms energy: -144.695873 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -471.356218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.356218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.024763 (E_RNA) where: Base-Base interactions energy: -352.848 where: short stacking energy: -132.695 Base-Backbone interact. energy: 2.319 local terms energy: -125.495227 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -458.827077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.827077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.363900 (E_RNA) where: Base-Base interactions energy: -348.597 where: short stacking energy: -127.279 Base-Backbone interact. energy: -1.369 local terms energy: -118.398427 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 9.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -436.679441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.679441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.226269 (E_RNA) where: Base-Base interactions energy: -330.798 where: short stacking energy: -124.281 Base-Backbone interact. energy: 3.483 local terms energy: -113.911401 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -357.976233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.976233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.844279 (E_RNA) where: Base-Base interactions energy: -274.544 where: short stacking energy: -99.551 Base-Backbone interact. energy: 2.072 local terms energy: -95.371951 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: 9.868 (S_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: 50 Temperature: 0.900000 Total energy: -606.083362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.083362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.384119 (E_RNA) where: Base-Base interactions energy: -438.920 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.000 local terms energy: -167.464150 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -598.382630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.382630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.615909 (E_RNA) where: Base-Base interactions energy: -435.892 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.002 local terms energy: -162.721774 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -50.622 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: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -553.858790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.858790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.870283 (E_RNA) where: Base-Base interactions energy: -402.547 where: short stacking energy: -154.687 Base-Backbone interact. energy: 0.019 local terms energy: -152.342334 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -535.854286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.854286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.130215 (E_RNA) where: Base-Base interactions energy: -403.607 where: short stacking energy: -145.658 Base-Backbone interact. energy: -0.666 local terms energy: -133.857764 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -520.789816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.789816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.238669 (E_RNA) where: Base-Base interactions energy: -380.560 where: short stacking energy: -146.078 Base-Backbone interact. energy: -0.687 local terms energy: -140.991653 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -500.743603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.743603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.129807 (E_RNA) where: Base-Base interactions energy: -365.686 where: short stacking energy: -137.481 Base-Backbone interact. energy: 1.710 local terms energy: -141.153668 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -461.974952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.974952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.911826 (E_RNA) where: Base-Base interactions energy: -342.934 where: short stacking energy: -123.562 Base-Backbone interact. energy: -1.613 local terms energy: -133.364723 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 15.937 (S_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: 50 Temperature: 1.250000 Total energy: -452.730571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.730571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.040493 (E_RNA) where: Base-Base interactions energy: -339.003 where: short stacking energy: -132.026 Base-Backbone interact. energy: 5.156 local terms energy: -126.193345 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -430.525136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.525136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.592291 (E_RNA) where: Base-Base interactions energy: -330.053 where: short stacking energy: -118.864 Base-Backbone interact. energy: -0.163 local terms energy: -111.599280 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 11.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -344.508446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.508446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.190999 (E_RNA) where: Base-Base interactions energy: -260.413 where: short stacking energy: -102.139 Base-Backbone interact. energy: 1.339 local terms energy: -104.117627 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: 18.683 (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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -607.967044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.967044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.862316 (E_RNA) where: Base-Base interactions energy: -437.124 where: short stacking energy: -171.767 Base-Backbone interact. energy: -0.211 local terms energy: -171.527554 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -566.996670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.996670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.422004 (E_RNA) where: Base-Base interactions energy: -419.134 where: short stacking energy: -152.354 Base-Backbone interact. energy: 4.153 local terms energy: -152.440902 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -41.806 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: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -587.510528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.510528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.766532 (E_RNA) where: Base-Base interactions energy: -427.393 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.531 local terms energy: -159.842853 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -50.709 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: 51 Temperature: 1.050000 Total energy: -536.388832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.388832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.588244 (E_RNA) where: Base-Base interactions energy: -398.217 where: short stacking energy: -145.619 Base-Backbone interact. energy: 2.420 local terms energy: -141.790529 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 1.199 (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: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -524.056737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.056737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.819749 (E_RNA) where: Base-Base interactions energy: -390.194 where: short stacking energy: -145.665 Base-Backbone interact. energy: -0.419 local terms energy: -134.206809 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -477.519988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.519988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.142006 (E_RNA) where: Base-Base interactions energy: -359.756 where: short stacking energy: -138.358 Base-Backbone interact. energy: -1.969 local terms energy: -124.245050 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -493.234400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.234400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.943107 (E_RNA) where: Base-Base interactions energy: -366.026 where: short stacking energy: -132.740 Base-Backbone interact. energy: -0.368 local terms energy: -132.549189 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -442.312268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.312268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.855065 (E_RNA) where: Base-Base interactions energy: -330.729 where: short stacking energy: -114.952 Base-Backbone interact. energy: -0.251 local terms energy: -115.875773 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 4.543 (S_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: 51 Temperature: 1.300000 Total energy: -422.974906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.974906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.916703 (E_RNA) where: Base-Base interactions energy: -319.943 where: short stacking energy: -116.602 Base-Backbone interact. energy: -0.298 local terms energy: -106.675413 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -370.961833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.961833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.423288 (E_RNA) where: Base-Base interactions energy: -264.077 where: short stacking energy: -97.204 Base-Backbone interact. energy: -0.590 local terms energy: -117.756569 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 11.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -604.986100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.986100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.078140 (E_RNA) where: Base-Base interactions energy: -433.430 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.000 local terms energy: -171.672421 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -554.653761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.653761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.972567 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -148.203 Base-Backbone interact. energy: -1.105 local terms energy: -148.169806 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -40.546 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: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -599.611585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.611585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.030683 (E_RNA) where: Base-Base interactions energy: -436.994 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.001 local terms energy: -163.034898 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -534.426407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.426407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.756241 (E_RNA) where: Base-Base interactions energy: -388.440 where: short stacking energy: -149.331 Base-Backbone interact. energy: -0.373 local terms energy: -147.943043 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 2.330 (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: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -474.196115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.196115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.880662 (E_RNA) where: Base-Base interactions energy: -352.455 where: short stacking energy: -128.447 Base-Backbone interact. energy: -0.381 local terms energy: -129.106085 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -536.287125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.287125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.006681 (E_RNA) where: Base-Base interactions energy: -396.337 where: short stacking energy: -143.505 Base-Backbone interact. energy: 1.075 local terms energy: -141.745133 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -40.775 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: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -469.806475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.806475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.689966 (E_RNA) where: Base-Base interactions energy: -340.031 where: short stacking energy: -130.530 Base-Backbone interact. energy: -1.992 local terms energy: -133.666807 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -447.191806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.191806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.774678 (E_RNA) where: Base-Base interactions energy: -331.946 where: short stacking energy: -116.304 Base-Backbone interact. energy: -0.358 local terms energy: -117.470584 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -428.918315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.918315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.667938 (E_RNA) where: Base-Base interactions energy: -325.633 where: short stacking energy: -121.668 Base-Backbone interact. energy: -0.731 local terms energy: -111.304537 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -374.929008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.929008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.488787 (E_RNA) where: Base-Base interactions energy: -283.930 where: short stacking energy: -102.398 Base-Backbone interact. energy: -0.757 local terms energy: -99.801795 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -608.719322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.719322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.109885 (E_RNA) where: Base-Base interactions energy: -439.225 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.476 local terms energy: -169.408096 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -53.377 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: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -597.366476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.366476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.581381 (E_RNA) where: Base-Base interactions energy: -438.406 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.127 local terms energy: -159.048327 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.885 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: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -551.352887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.352887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.203839 (E_RNA) where: Base-Base interactions energy: -396.813 where: short stacking energy: -151.832 Base-Backbone interact. energy: 2.269 local terms energy: -157.659457 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -40.346 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: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -541.120260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.120260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.960674 (E_RNA) where: Base-Base interactions energy: -400.961 where: short stacking energy: -149.364 Base-Backbone interact. energy: -0.511 local terms energy: -142.489438 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -477.528037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.528037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.241208 (E_RNA) where: Base-Base interactions energy: -347.632 where: short stacking energy: -128.863 Base-Backbone interact. energy: -1.528 local terms energy: -133.080482 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -523.337361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.337361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.268140 (E_RNA) where: Base-Base interactions energy: -385.467 where: short stacking energy: -142.063 Base-Backbone interact. energy: 2.612 local terms energy: -141.412815 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -472.541139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.541139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.367507 (E_RNA) where: Base-Base interactions energy: -350.860 where: short stacking energy: -131.415 Base-Backbone interact. energy: -1.033 local terms energy: -128.474232 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -437.270532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.270532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.520387 (E_RNA) where: Base-Base interactions energy: -339.168 where: short stacking energy: -124.097 Base-Backbone interact. energy: -0.230 local terms energy: -102.122631 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -410.550253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.550253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.712154 (E_RNA) where: Base-Base interactions energy: -294.975 where: short stacking energy: -116.223 Base-Backbone interact. energy: 0.070 local terms energy: -123.970290 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -355.677154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.677154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.284426 (E_RNA) where: Base-Base interactions energy: -276.875 where: short stacking energy: -98.904 Base-Backbone interact. energy: -0.816 local terms energy: -90.593434 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -26.057 Dist. restrs. and SS energy: 12.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -591.856209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.856209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.242816 (E_RNA) where: Base-Base interactions energy: -434.336 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.003 local terms energy: -157.903482 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -598.069984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.069984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.704524 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.002 local terms energy: -164.588781 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -533.211422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.211422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.572026 (E_RNA) where: Base-Base interactions energy: -396.001 where: short stacking energy: -154.670 Base-Backbone interact. energy: 0.909 local terms energy: -141.479808 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -556.495449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.495449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.666729 (E_RNA) where: Base-Base interactions energy: -404.586 where: short stacking energy: -153.910 Base-Backbone interact. energy: 0.020 local terms energy: -153.099995 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -509.590433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.590433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.553165 (E_RNA) where: Base-Base interactions energy: -380.021 where: short stacking energy: -136.602 Base-Backbone interact. energy: 2.231 local terms energy: -136.763239 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -466.923420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.923420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.891286 (E_RNA) where: Base-Base interactions energy: -345.805 where: short stacking energy: -130.218 Base-Backbone interact. energy: -1.868 local terms energy: -126.218150 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 6.968 (S_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: 54 Temperature: 1.200000 Total energy: -476.523649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.523649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.765221 (E_RNA) where: Base-Base interactions energy: -348.599 where: short stacking energy: -136.070 Base-Backbone interact. energy: -1.130 local terms energy: -133.036039 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -444.909852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.909852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.729188 (E_RNA) where: Base-Base interactions energy: -325.139 where: short stacking energy: -115.997 Base-Backbone interact. energy: -1.459 local terms energy: -122.130960 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -416.684762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.684762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.408834 (E_RNA) where: Base-Base interactions energy: -312.828 where: short stacking energy: -116.049 Base-Backbone interact. energy: 5.827 local terms energy: -120.241779 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 7.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.834 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -407.498846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.498846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.017081 (E_RNA) where: Base-Base interactions energy: -301.548 where: short stacking energy: -116.982 Base-Backbone interact. energy: -0.333 local terms energy: -115.136375 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -588.998376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.998376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184403 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.631 local terms energy: -155.853588 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -50.344 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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -594.649575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.649575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.907750 (E_RNA) where: Base-Base interactions energy: -438.928 where: short stacking energy: -167.420 Base-Backbone interact. energy: 0.406 local terms energy: -156.385583 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -51.731 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: 55 Temperature: 1.000000 Total energy: -548.090882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.090882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.035205 (E_RNA) where: Base-Base interactions energy: -412.072 where: short stacking energy: -152.001 Base-Backbone interact. energy: 0.196 local terms energy: -142.159033 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -520.869930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.869930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.611874 (E_RNA) where: Base-Base interactions energy: -379.802 where: short stacking energy: -144.207 Base-Backbone interact. energy: -0.335 local terms energy: -143.474880 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 2.742 (S_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: 55 Temperature: 1.100000 Total energy: -540.832994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.832994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.361741 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -144.970 Base-Backbone interact. energy: 0.621 local terms energy: -139.867287 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -39.833 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: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -477.169916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.169916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.757767 (E_RNA) where: Base-Base interactions energy: -358.650 where: short stacking energy: -135.129 Base-Backbone interact. energy: -1.751 local terms energy: -127.762333 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 10.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -443.680935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.680935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.379621 (E_RNA) where: Base-Base interactions energy: -347.726 where: short stacking energy: -128.881 Base-Backbone interact. energy: -0.791 local terms energy: -101.862119 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -424.506713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.506713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.247137 (E_RNA) where: Base-Base interactions energy: -310.855 where: short stacking energy: -110.876 Base-Backbone interact. energy: -0.771 local terms energy: -120.621588 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 7.740 (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: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -408.246543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.246543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.326134 (E_RNA) where: Base-Base interactions energy: -294.408 where: short stacking energy: -117.213 Base-Backbone interact. energy: -1.122 local terms energy: -122.796030 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 10.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -423.728407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.728407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.201382 (E_RNA) where: Base-Base interactions energy: -308.404 where: short stacking energy: -116.349 Base-Backbone interact. energy: -0.046 local terms energy: -120.751562 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -601.657041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.657041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.195170 (E_RNA) where: Base-Base interactions energy: -441.676 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.360 local terms energy: -160.325241 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -592.697418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.697418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.912433 (E_RNA) where: Base-Base interactions energy: -439.750 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.004 local terms energy: -153.158064 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -47.400 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: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -529.371783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.371783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.856048 (E_RNA) where: Base-Base interactions energy: -397.321 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.260 local terms energy: -134.275356 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 2.484 (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: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -526.548393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.548393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.679470 (E_RNA) where: Base-Base interactions energy: -374.529 where: short stacking energy: -138.501 Base-Backbone interact. energy: -0.314 local terms energy: -153.837173 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -535.052247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.052247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.471539 (E_RNA) where: Base-Base interactions energy: -402.907 where: short stacking energy: -147.072 Base-Backbone interact. energy: 0.994 local terms energy: -133.558435 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -39.452 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: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -481.219430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.219430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.086244 (E_RNA) where: Base-Base interactions energy: -352.141 where: short stacking energy: -133.455 Base-Backbone interact. energy: -1.448 local terms energy: -129.497137 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -458.037410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.037410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.982750 (E_RNA) where: Base-Base interactions energy: -351.662 where: short stacking energy: -132.207 Base-Backbone interact. energy: -2.054 local terms energy: -115.266356 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 10.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -409.810881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.810881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.595694 (E_RNA) where: Base-Base interactions energy: -300.735 where: short stacking energy: -106.492 Base-Backbone interact. energy: -2.414 local terms energy: -112.447447 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -420.037330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.037330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.480695 (E_RNA) where: Base-Base interactions energy: -295.965 where: short stacking energy: -102.718 Base-Backbone interact. energy: -0.691 local terms energy: -130.824651 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -418.962868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.962868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.959946 (E_RNA) where: Base-Base interactions energy: -313.247 where: short stacking energy: -111.950 Base-Backbone interact. energy: -0.080 local terms energy: -111.633020 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -595.341568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.341568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.629500 (E_RNA) where: Base-Base interactions energy: -431.638 where: short stacking energy: -175.058 Base-Backbone interact. energy: -0.000 local terms energy: -165.229875 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -590.366302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.366302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.787079 (E_RNA) where: Base-Base interactions energy: -432.323 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.003 local terms energy: -158.460949 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -48.497 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: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -546.586909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.586909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.517946 (E_RNA) where: Base-Base interactions energy: -415.280 where: short stacking energy: -160.539 Base-Backbone interact. energy: 3.295 local terms energy: -136.533003 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 1.931 (S_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: 57 Temperature: 1.050000 Total energy: -555.772190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.772190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.968772 (E_RNA) where: Base-Base interactions energy: -400.000 where: short stacking energy: -148.195 Base-Backbone interact. energy: -0.759 local terms energy: -155.209997 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -527.982096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.982096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.689057 (E_RNA) where: Base-Base interactions energy: -379.602 where: short stacking energy: -136.367 Base-Backbone interact. energy: -0.373 local terms energy: -148.713295 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -455.041370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.041370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.156421 (E_RNA) where: Base-Base interactions energy: -335.802 where: short stacking energy: -121.429 Base-Backbone interact. energy: -1.497 local terms energy: -125.857639 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -462.712201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.712201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.605934 (E_RNA) where: Base-Base interactions energy: -347.312 where: short stacking energy: -127.275 Base-Backbone interact. energy: -0.588 local terms energy: -120.706581 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -420.589425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.589425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.332889 (E_RNA) where: Base-Base interactions energy: -313.428 where: short stacking energy: -123.040 Base-Backbone interact. energy: -0.210 local terms energy: -111.694985 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -400.123262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.123262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.529111 (E_RNA) where: Base-Base interactions energy: -293.519 where: short stacking energy: -110.387 Base-Backbone interact. energy: 0.077 local terms energy: -115.087049 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -419.407615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.407615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.246638 (E_RNA) where: Base-Base interactions energy: -316.753 where: short stacking energy: -112.660 Base-Backbone interact. energy: 0.625 local terms energy: -108.118574 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -29.810 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -597.189938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.189938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.375257 (E_RNA) where: Base-Base interactions energy: -440.928 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.212 local terms energy: -156.445201 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -594.181112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.181112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.331150 (E_RNA) where: Base-Base interactions energy: -436.771 where: short stacking energy: -169.821 Base-Backbone interact. energy: -0.280 local terms energy: -157.279806 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -47.841 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: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -551.149823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.149823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.651665 (E_RNA) where: Base-Base interactions energy: -403.256 where: short stacking energy: -148.992 Base-Backbone interact. energy: -1.048 local terms energy: -147.347434 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -43.135 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: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -543.444737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.444737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.515488 (E_RNA) where: Base-Base interactions energy: -401.934 where: short stacking energy: -155.972 Base-Backbone interact. energy: 0.506 local terms energy: -146.087691 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -508.359571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.359571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.506891 (E_RNA) where: Base-Base interactions energy: -374.394 where: short stacking energy: -136.812 Base-Backbone interact. energy: -0.571 local terms energy: -136.542034 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -445.091027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.091027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.142981 (E_RNA) where: Base-Base interactions energy: -329.495 where: short stacking energy: -130.595 Base-Backbone interact. energy: -1.451 local terms energy: -120.197195 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -481.383390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.383390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.240208 (E_RNA) where: Base-Base interactions energy: -356.448 where: short stacking energy: -129.869 Base-Backbone interact. energy: -1.488 local terms energy: -130.361547 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -427.440625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.440625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.588248 (E_RNA) where: Base-Base interactions energy: -307.035 where: short stacking energy: -106.746 Base-Backbone interact. energy: -0.197 local terms energy: -127.356690 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 7.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -424.482565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.482565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.383881 (E_RNA) where: Base-Base interactions energy: -315.613 where: short stacking energy: -114.197 Base-Backbone interact. energy: 0.891 local terms energy: -112.661720 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -407.350088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.350088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.479623 (E_RNA) where: Base-Base interactions energy: -298.351 where: short stacking energy: -112.044 Base-Backbone interact. energy: -0.087 local terms energy: -114.041195 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -588.961041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.961041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.333600 (E_RNA) where: Base-Base interactions energy: -432.576 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.002 local terms energy: -157.320396 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -590.063356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.063356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.354877 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.001 local terms energy: -149.476988 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -551.242434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.242434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.065742 (E_RNA) where: Base-Base interactions energy: -400.757 where: short stacking energy: -147.740 Base-Backbone interact. energy: -0.444 local terms energy: -150.864823 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -40.969 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: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -531.257344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.257344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.074890 (E_RNA) where: Base-Base interactions energy: -389.857 where: short stacking energy: -144.091 Base-Backbone interact. energy: -1.219 local terms energy: -141.999025 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -529.976533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.976533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.268187 (E_RNA) where: Base-Base interactions energy: -391.574 where: short stacking energy: -144.450 Base-Backbone interact. energy: 1.048 local terms energy: -141.743117 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -499.507710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.507710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.763700 (E_RNA) where: Base-Base interactions energy: -356.157 where: short stacking energy: -128.957 Base-Backbone interact. energy: -1.720 local terms energy: -148.886296 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -445.210338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.210338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.349161 (E_RNA) where: Base-Base interactions energy: -336.115 where: short stacking energy: -125.168 Base-Backbone interact. energy: -1.498 local terms energy: -114.735953 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -419.294079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.294079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.381497 (E_RNA) where: Base-Base interactions energy: -305.066 where: short stacking energy: -120.365 Base-Backbone interact. energy: 4.293 local terms energy: -125.607970 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -401.318505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.318505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.415231 (E_RNA) where: Base-Base interactions energy: -285.159 where: short stacking energy: -93.132 Base-Backbone interact. energy: -0.083 local terms energy: -122.172936 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -414.755955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.755955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.609617 (E_RNA) where: Base-Base interactions energy: -317.465 where: short stacking energy: -112.872 Base-Backbone interact. energy: 7.862 local terms energy: -111.157598 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -596.881260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.881260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.164604 (E_RNA) where: Base-Base interactions energy: -435.698 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.239 local terms energy: -161.227869 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -49.961 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -590.111024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.111024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.570979 (E_RNA) where: Base-Base interactions energy: -433.142 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.285 local terms energy: -157.143758 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -541.929204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.929204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.107534 (E_RNA) where: Base-Base interactions energy: -405.237 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.858 local terms energy: -136.012636 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -35.887 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: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -531.899835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.899835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.906902 (E_RNA) where: Base-Base interactions energy: -396.734 where: short stacking energy: -151.933 Base-Backbone interact. energy: 1.074 local terms energy: -137.246954 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -531.309612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.309612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.118348 (E_RNA) where: Base-Base interactions energy: -382.247 where: short stacking energy: -150.658 Base-Backbone interact. energy: 0.173 local terms energy: -153.043705 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -488.560992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.560992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.416961 (E_RNA) where: Base-Base interactions energy: -360.304 where: short stacking energy: -137.896 Base-Backbone interact. energy: -0.334 local terms energy: -133.779141 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -451.161786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.161786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.402048 (E_RNA) where: Base-Base interactions energy: -342.082 where: short stacking energy: -116.046 Base-Backbone interact. energy: -0.035 local terms energy: -114.285389 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -455.652769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.652769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.583462 (E_RNA) where: Base-Base interactions energy: -345.608 where: short stacking energy: -126.100 Base-Backbone interact. energy: -1.477 local terms energy: -114.498761 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 5.931 (S_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: 60 Temperature: 1.300000 Total energy: -402.854517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.854517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.798707 (E_RNA) where: Base-Base interactions energy: -299.420 where: short stacking energy: -110.274 Base-Backbone interact. energy: -0.820 local terms energy: -108.558837 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -422.049830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.049830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.590631 (E_RNA) where: Base-Base interactions energy: -311.677 where: short stacking energy: -114.142 Base-Backbone interact. energy: 4.910 local terms energy: -119.823578 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 4.541 (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: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -603.715580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.715580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.969960 (E_RNA) where: Base-Base interactions energy: -439.826 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.000 local terms energy: -164.143816 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -50.360 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: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -596.829341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.829341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.087369 (E_RNA) where: Base-Base interactions energy: -433.686 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.000 local terms energy: -164.651976 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -544.530816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.530816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.326756 (E_RNA) where: Base-Base interactions energy: -402.810 where: short stacking energy: -149.505 Base-Backbone interact. energy: -0.942 local terms energy: -141.575316 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -541.362108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.362108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.995159 (E_RNA) where: Base-Base interactions energy: -405.384 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.515 local terms energy: -136.096423 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -42.465 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: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -528.092081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.092081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.301215 (E_RNA) where: Base-Base interactions energy: -381.287 where: short stacking energy: -143.581 Base-Backbone interact. energy: -0.518 local terms energy: -148.496246 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -500.161912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.161912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.620289 (E_RNA) where: Base-Base interactions energy: -367.076 where: short stacking energy: -132.489 Base-Backbone interact. energy: -2.455 local terms energy: -133.088930 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -451.904731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.904731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.725524 (E_RNA) where: Base-Base interactions energy: -337.485 where: short stacking energy: -115.587 Base-Backbone interact. energy: -0.037 local terms energy: -119.204266 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -417.680202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.680202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.402188 (E_RNA) where: Base-Base interactions energy: -321.831 where: short stacking energy: -112.418 Base-Backbone interact. energy: -0.557 local terms energy: -102.014005 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 6.722 (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: 61 Temperature: 1.300000 Total energy: -452.242768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.242768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.924721 (E_RNA) where: Base-Base interactions energy: -324.424 where: short stacking energy: -123.946 Base-Backbone interact. energy: -0.539 local terms energy: -132.961340 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 5.682 (S_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: -416.993792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.993792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.096118 (E_RNA) where: Base-Base interactions energy: -306.470 where: short stacking energy: -103.919 Base-Backbone interact. energy: -1.284 local terms energy: -114.342617 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 5.102 (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: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -601.231984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.231984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.995030 (E_RNA) where: Base-Base interactions energy: -445.575 where: short stacking energy: -176.516 Base-Backbone interact. energy: -0.158 local terms energy: -156.262341 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -596.173750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.173750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.301892 (E_RNA) where: Base-Base interactions energy: -431.054 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.005 local terms energy: -165.242209 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -51.724 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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -533.842504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.842504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.980453 (E_RNA) where: Base-Base interactions energy: -378.883 where: short stacking energy: -135.936 Base-Backbone interact. energy: -1.129 local terms energy: -154.968565 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -540.100926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.100926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.852055 (E_RNA) where: Base-Base interactions energy: -392.440 where: short stacking energy: -143.044 Base-Backbone interact. energy: -0.364 local terms energy: -149.048018 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -507.289186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.289186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.749665 (E_RNA) where: Base-Base interactions energy: -370.333 where: short stacking energy: -138.159 Base-Backbone interact. energy: -0.908 local terms energy: -140.508166 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 4.460 (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: 62 Temperature: 1.150000 Total energy: -530.163840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.163840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.714986 (E_RNA) where: Base-Base interactions energy: -389.961 where: short stacking energy: -143.690 Base-Backbone interact. energy: -0.981 local terms energy: -141.773304 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -443.347877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.347877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.807001 (E_RNA) where: Base-Base interactions energy: -340.392 where: short stacking energy: -119.357 Base-Backbone interact. energy: 0.512 local terms energy: -108.926504 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -3.779 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -391.447835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.447835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.452817 (E_RNA) where: Base-Base interactions energy: -305.496 where: short stacking energy: -115.844 Base-Backbone interact. energy: 0.189 local terms energy: -100.146432 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 14.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -455.486328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.486328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.217447 (E_RNA) where: Base-Base interactions energy: -344.026 where: short stacking energy: -126.955 Base-Backbone interact. energy: -2.278 local terms energy: -112.913299 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 3.731 (S_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: 62 Temperature: 1.350000 Total energy: -412.288169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.288169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.391406 (E_RNA) where: Base-Base interactions energy: -310.711 where: short stacking energy: -116.473 Base-Backbone interact. energy: 0.018 local terms energy: -112.698269 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 11.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -586.597154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.597154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.833999 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.083 local terms energy: -158.246772 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -593.506638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.506638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.683632 (E_RNA) where: Base-Base interactions energy: -436.047 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.001 local terms energy: -158.410855 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -544.555493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.555493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.694469 (E_RNA) where: Base-Base interactions energy: -401.535 where: short stacking energy: -148.505 Base-Backbone interact. energy: -0.392 local terms energy: -142.767714 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -42.589 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: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -536.458029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.458029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.026766 (E_RNA) where: Base-Base interactions energy: -396.059 where: short stacking energy: -141.025 Base-Backbone interact. energy: -0.886 local terms energy: -140.081211 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -36.815 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: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -508.629728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.629728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.882042 (E_RNA) where: Base-Base interactions energy: -377.292 where: short stacking energy: -143.893 Base-Backbone interact. energy: -1.354 local terms energy: -134.298315 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -466.653932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.653932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.529305 (E_RNA) where: Base-Base interactions energy: -366.878 where: short stacking energy: -126.543 Base-Backbone interact. energy: -0.852 local terms energy: -105.799532 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 6.875 (S_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: 63 Temperature: 1.200000 Total energy: -522.910593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.910593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.627201 (E_RNA) where: Base-Base interactions energy: -384.302 where: short stacking energy: -146.647 Base-Backbone interact. energy: -0.733 local terms energy: -138.591803 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -471.491600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.491600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.083972 (E_RNA) where: Base-Base interactions energy: -352.576 where: short stacking energy: -132.439 Base-Backbone interact. energy: -0.625 local terms energy: -125.882844 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -359.902263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.902263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.199601 (E_RNA) where: Base-Base interactions energy: -259.293 where: short stacking energy: -93.999 Base-Backbone interact. energy: 0.448 local terms energy: -107.353900 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -398.473967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.473967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.929312 (E_RNA) where: Base-Base interactions energy: -288.809 where: short stacking energy: -109.280 Base-Backbone interact. energy: 1.183 local terms energy: -117.302770 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -604.657892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.657892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.927810 (E_RNA) where: Base-Base interactions energy: -440.435 where: short stacking energy: -171.185 Base-Backbone interact. energy: -0.000 local terms energy: -165.140729 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -583.266098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.266098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.672205 (E_RNA) where: Base-Base interactions energy: -420.799 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.001 local terms energy: -162.872506 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -46.245 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: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -549.096280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.096280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.344735 (E_RNA) where: Base-Base interactions energy: -396.594 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.174 local terms energy: -157.575900 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -540.976531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.976531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.455720 (E_RNA) where: Base-Base interactions energy: -396.189 where: short stacking energy: -146.809 Base-Backbone interact. energy: -0.949 local terms energy: -147.318189 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 3.479 (S_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: 64 Temperature: 1.100000 Total energy: -520.226168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.226168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.444272 (E_RNA) where: Base-Base interactions energy: -394.871 where: short stacking energy: -146.958 Base-Backbone interact. energy: -0.702 local terms energy: -126.931598 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -485.635437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.635437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.981394 (E_RNA) where: Base-Base interactions energy: -361.556 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.136 local terms energy: -127.289522 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -483.538027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.538027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.695188 (E_RNA) where: Base-Base interactions energy: -366.931 where: short stacking energy: -141.684 Base-Backbone interact. energy: -0.942 local terms energy: -120.822226 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -482.935034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.935034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.129380 (E_RNA) where: Base-Base interactions energy: -360.983 where: short stacking energy: -140.522 Base-Backbone interact. energy: 0.983 local terms energy: -126.128752 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -380.347470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.347470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.656389 (E_RNA) where: Base-Base interactions energy: -294.791 where: short stacking energy: -109.089 Base-Backbone interact. energy: 0.451 local terms energy: -97.315957 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 11.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -344.046518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.046518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.128389 (E_RNA) where: Base-Base interactions energy: -241.037 where: short stacking energy: -83.847 Base-Backbone interact. energy: -2.127 local terms energy: -112.963845 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 12.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -597.748398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.748398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.920897 (E_RNA) where: Base-Base interactions energy: -437.630 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.001 local terms energy: -162.002874 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -595.873316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.873316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.192179 (E_RNA) where: Base-Base interactions energy: -435.098 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.590 local terms energy: -160.503625 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -49.707 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: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -542.484166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.484166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.076738 (E_RNA) where: Base-Base interactions energy: -400.137 where: short stacking energy: -144.090 Base-Backbone interact. energy: -1.236 local terms energy: -144.703467 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -516.454961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.454961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.587586 (E_RNA) where: Base-Base interactions energy: -383.637 where: short stacking energy: -147.576 Base-Backbone interact. energy: -1.277 local terms energy: -139.673853 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 8.133 (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: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -512.571484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.571484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.753164 (E_RNA) where: Base-Base interactions energy: -384.145 where: short stacking energy: -143.629 Base-Backbone interact. energy: 0.233 local terms energy: -129.840943 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 1.182 (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: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -484.380004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.380004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.310745 (E_RNA) where: Base-Base interactions energy: -354.364 where: short stacking energy: -121.324 Base-Backbone interact. energy: -0.016 local terms energy: -130.930845 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -488.190392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.190392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.245855 (E_RNA) where: Base-Base interactions energy: -361.295 where: short stacking energy: -138.199 Base-Backbone interact. energy: -0.784 local terms energy: -131.167404 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -519.218137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.218137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.854989 (E_RNA) where: Base-Base interactions energy: -389.123 where: short stacking energy: -139.117 Base-Backbone interact. energy: -0.412 local terms energy: -130.320047 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -40.413 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: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -419.894607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.894607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.745741 (E_RNA) where: Base-Base interactions energy: -306.546 where: short stacking energy: -122.529 Base-Backbone interact. energy: 0.744 local terms energy: -120.944624 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -380.180584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.180584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.343729 (E_RNA) where: Base-Base interactions energy: -268.963 where: short stacking energy: -99.741 Base-Backbone interact. energy: 0.039 local terms energy: -121.419080 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 10.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -593.757827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.757827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.205516 (E_RNA) where: Base-Base interactions energy: -437.500 where: short stacking energy: -173.239 Base-Backbone interact. energy: -0.156 local terms energy: -156.549337 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -50.089 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: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -591.996525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.996525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.202123 (E_RNA) where: Base-Base interactions energy: -431.923 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.289 local terms energy: -159.990268 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -46.196 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: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -551.766770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.766770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.170624 (E_RNA) where: Base-Base interactions energy: -406.546 where: short stacking energy: -155.139 Base-Backbone interact. energy: -0.693 local terms energy: -146.932007 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 2.404 (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: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -514.200294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.200294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.468361 (E_RNA) where: Base-Base interactions energy: -373.368 where: short stacking energy: -136.027 Base-Backbone interact. energy: -0.843 local terms energy: -143.368247 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -526.293882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.293882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.433173 (E_RNA) where: Base-Base interactions energy: -378.918 where: short stacking energy: -135.717 Base-Backbone interact. energy: -1.216 local terms energy: -150.299367 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -37.800 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: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -469.317725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.273049 (E_RNA) where: Base-Base interactions energy: -353.128 where: short stacking energy: -127.037 Base-Backbone interact. energy: -0.023 local terms energy: -118.121407 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 1.955 (S_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: 66 Temperature: 1.200000 Total energy: -503.214685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.214685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.337789 (E_RNA) where: Base-Base interactions energy: -370.041 where: short stacking energy: -140.355 Base-Backbone interact. energy: -0.602 local terms energy: -133.694474 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -476.206955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.206955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.690596 (E_RNA) where: Base-Base interactions energy: -352.377 where: short stacking energy: -136.377 Base-Backbone interact. energy: -1.812 local terms energy: -130.502265 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 8.484 (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: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -409.884427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.884427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.461221 (E_RNA) where: Base-Base interactions energy: -312.016 where: short stacking energy: -113.337 Base-Backbone interact. energy: 1.560 local terms energy: -109.005791 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 9.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -360.711494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.711494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.575754 (E_RNA) where: Base-Base interactions energy: -276.182 where: short stacking energy: -99.944 Base-Backbone interact. energy: 2.805 local terms energy: -99.198826 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 11.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -597.864809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.864809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.025451 (E_RNA) where: Base-Base interactions energy: -440.640 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.003 local terms energy: -157.383039 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -51.336 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -562.921813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.921813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.236989 (E_RNA) where: Base-Base interactions energy: -412.606 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.580 local terms energy: -150.051129 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -43.992 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: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -582.578361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.578361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.925114 (E_RNA) where: Base-Base interactions energy: -431.238 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.007 local terms energy: -151.680186 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -49.256 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: 67 Temperature: 1.050000 Total energy: -537.440605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.440605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.066643 (E_RNA) where: Base-Base interactions energy: -399.623 where: short stacking energy: -149.173 Base-Backbone interact. energy: -1.683 local terms energy: -136.761400 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -36.229 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: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -523.278604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.278604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.879868 (E_RNA) where: Base-Base interactions energy: -380.637 where: short stacking energy: -139.473 Base-Backbone interact. energy: -1.288 local terms energy: -146.954948 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -505.393862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.393862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.356488 (E_RNA) where: Base-Base interactions energy: -368.964 where: short stacking energy: -137.147 Base-Backbone interact. energy: 1.325 local terms energy: -138.716849 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.963 (S_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: 67 Temperature: 1.200000 Total energy: -464.500492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.500492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.539013 (E_RNA) where: Base-Base interactions energy: -341.514 where: short stacking energy: -120.294 Base-Backbone interact. energy: 0.512 local terms energy: -127.537310 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -495.147693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.147693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.627906 (E_RNA) where: Base-Base interactions energy: -369.534 where: short stacking energy: -151.497 Base-Backbone interact. energy: -1.123 local terms energy: -132.971335 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 8.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -403.762705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.762705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.393226 (E_RNA) where: Base-Base interactions energy: -291.323 where: short stacking energy: -111.212 Base-Backbone interact. energy: 2.727 local terms energy: -119.796890 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -354.023195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.023195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.582389 (E_RNA) where: Base-Base interactions energy: -266.853 where: short stacking energy: -97.736 Base-Backbone interact. energy: 0.225 local terms energy: -106.954434 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 19.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -566.788256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.788256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.296650 (E_RNA) where: Base-Base interactions energy: -410.398 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.487 local terms energy: -158.412099 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -584.764668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.764668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.106723 (E_RNA) where: Base-Base interactions energy: -428.100 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.002 local terms energy: -157.004163 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -49.191 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: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -582.565293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.565293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.992225 (E_RNA) where: Base-Base interactions energy: -424.584 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.018 local terms energy: -158.390136 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.265 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: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -538.403305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.403305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.554241 (E_RNA) where: Base-Base interactions energy: -403.003 where: short stacking energy: -150.557 Base-Backbone interact. energy: -0.451 local terms energy: -135.100294 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -496.382299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.382299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.013178 (E_RNA) where: Base-Base interactions energy: -367.141 where: short stacking energy: -135.782 Base-Backbone interact. energy: -0.810 local terms energy: -133.316286 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -516.317822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.317822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.126027 (E_RNA) where: Base-Base interactions energy: -375.556 where: short stacking energy: -132.096 Base-Backbone interact. energy: -0.800 local terms energy: -140.769444 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -37.864 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: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -486.838955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.838955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.005673 (E_RNA) where: Base-Base interactions energy: -353.894 where: short stacking energy: -139.387 Base-Backbone interact. energy: -1.517 local terms energy: -139.595045 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 8.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -460.644733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.644733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.598545 (E_RNA) where: Base-Base interactions energy: -346.870 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.006 local terms energy: -115.722295 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -388.173678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.173678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.623928 (E_RNA) where: Base-Base interactions energy: -287.968 where: short stacking energy: -94.866 Base-Backbone interact. energy: 1.946 local terms energy: -109.602678 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -348.831564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.831564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.029031 (E_RNA) where: Base-Base interactions energy: -267.219 where: short stacking energy: -96.680 Base-Backbone interact. energy: 0.896 local terms energy: -101.706525 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 19.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -574.398253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.398253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.729837 (E_RNA) where: Base-Base interactions energy: -411.629 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.280 local terms energy: -164.821589 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -596.474915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.474915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.998260 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.008 local terms energy: -169.999570 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -52.030 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: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -584.312224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.312224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.560264 (E_RNA) where: Base-Base interactions energy: -436.945 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.248 local terms energy: -147.367013 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -49.751 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: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -534.505500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.505500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.300274 (E_RNA) where: Base-Base interactions energy: -393.513 where: short stacking energy: -148.776 Base-Backbone interact. energy: 1.538 local terms energy: -146.325060 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -502.129301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.129301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.124462 (E_RNA) where: Base-Base interactions energy: -354.671 where: short stacking energy: -140.876 Base-Backbone interact. energy: -1.346 local terms energy: -151.839545 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -520.383803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.383803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.401355 (E_RNA) where: Base-Base interactions energy: -374.531 where: short stacking energy: -135.298 Base-Backbone interact. energy: -0.888 local terms energy: -145.982941 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -39.775 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: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -474.701295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.701295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.877027 (E_RNA) where: Base-Base interactions energy: -343.891 where: short stacking energy: -132.806 Base-Backbone interact. energy: -1.331 local terms energy: -133.655207 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -476.168921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.168921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.286698 (E_RNA) where: Base-Base interactions energy: -353.289 where: short stacking energy: -130.840 Base-Backbone interact. energy: 1.307 local terms energy: -126.305248 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -393.714350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.714350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.516404 (E_RNA) where: Base-Base interactions energy: -288.374 where: short stacking energy: -109.801 Base-Backbone interact. energy: 1.005 local terms energy: -117.676113 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 10.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -362.914959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.914959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.809314 (E_RNA) where: Base-Base interactions energy: -265.849 where: short stacking energy: -97.566 Base-Backbone interact. energy: -1.962 local terms energy: -110.171174 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 13.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -601.506154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.506154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.930763 (E_RNA) where: Base-Base interactions energy: -431.945 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.000 local terms energy: -169.985139 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -557.734488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.734488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.877557 (E_RNA) where: Base-Base interactions energy: -422.850 where: short stacking energy: -159.962 Base-Backbone interact. energy: -1.078 local terms energy: -133.948890 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -42.507 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: -556.904750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.904750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.286678 (E_RNA) where: Base-Base interactions energy: -399.829 where: short stacking energy: -147.670 Base-Backbone interact. energy: 1.305 local terms energy: -158.762929 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -582.036309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.036309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.397964 (E_RNA) where: Base-Base interactions energy: -428.329 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.122 local terms energy: -153.947179 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -512.990476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.990476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.692301 (E_RNA) where: Base-Base interactions energy: -382.782 where: short stacking energy: -144.397 Base-Backbone interact. energy: -0.936 local terms energy: -133.974810 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 4.702 (S_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: 70 Temperature: 1.150000 Total energy: -493.262244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.262244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.027456 (E_RNA) where: Base-Base interactions energy: -364.388 where: short stacking energy: -140.554 Base-Backbone interact. energy: -0.628 local terms energy: -134.169497 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 4.765 (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: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -497.050325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.050325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.579756 (E_RNA) where: Base-Base interactions energy: -362.277 where: short stacking energy: -128.428 Base-Backbone interact. energy: -0.211 local terms energy: -137.091747 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -457.199579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.199579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.004694 (E_RNA) where: Base-Base interactions energy: -337.666 where: short stacking energy: -132.169 Base-Backbone interact. energy: -1.084 local terms energy: -124.255380 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -406.025396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.025396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.179255 (E_RNA) where: Base-Base interactions energy: -304.110 where: short stacking energy: -112.712 Base-Backbone interact. energy: 2.750 local terms energy: -111.819479 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -372.233202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.233202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.203711 (E_RNA) where: Base-Base interactions energy: -274.863 where: short stacking energy: -103.455 Base-Backbone interact. energy: -0.509 local terms energy: -102.831551 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -603.490396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.490396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.775379 (E_RNA) where: Base-Base interactions energy: -440.095 where: short stacking energy: -171.803 Base-Backbone interact. energy: -0.004 local terms energy: -163.676797 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -545.920108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.920108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.361882 (E_RNA) where: Base-Base interactions energy: -402.761 where: short stacking energy: -147.040 Base-Backbone interact. energy: 3.729 local terms energy: -150.330059 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -566.854247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.854247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.422660 (E_RNA) where: Base-Base interactions energy: -415.086 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.624 local terms energy: -151.712731 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -528.992255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.992255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.871378 (E_RNA) where: Base-Base interactions energy: -392.553 where: short stacking energy: -147.803 Base-Backbone interact. energy: -0.185 local terms energy: -137.133320 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -572.225751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.225751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.334916 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -161.774 Base-Backbone interact. energy: 0.244 local terms energy: -150.493076 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -51.273 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: 71 Temperature: 1.150000 Total energy: -506.129915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.129915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.535412 (E_RNA) where: Base-Base interactions energy: -373.383 where: short stacking energy: -134.970 Base-Backbone interact. energy: -1.014 local terms energy: -133.138141 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -38.183 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: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -481.725517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.725517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.464476 (E_RNA) where: Base-Base interactions energy: -362.074 where: short stacking energy: -137.416 Base-Backbone interact. energy: -0.434 local terms energy: -126.360526 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -434.445103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.445103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.131848 (E_RNA) where: Base-Base interactions energy: -313.788 where: short stacking energy: -112.481 Base-Backbone interact. energy: -0.168 local terms energy: -127.176195 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -452.400252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.400252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.884781 (E_RNA) where: Base-Base interactions energy: -335.616 where: short stacking energy: -127.419 Base-Backbone interact. energy: -0.347 local terms energy: -127.921961 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 11.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -387.484601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.484601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.272045 (E_RNA) where: Base-Base interactions energy: -284.362 where: short stacking energy: -105.062 Base-Backbone interact. energy: -1.865 local terms energy: -110.045345 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 8.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -605.392722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.392722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.694175 (E_RNA) where: Base-Base interactions energy: -437.690 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.125 local terms energy: -167.879481 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -555.137931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.137931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649531 (E_RNA) where: Base-Base interactions energy: -407.024 where: short stacking energy: -150.275 Base-Backbone interact. energy: -0.155 local terms energy: -148.470928 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -38.217 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: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -545.616930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.616930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.476257 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -152.732 Base-Backbone interact. energy: 0.329 local terms energy: -143.855002 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 2.859 (S_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: 72 Temperature: 1.050000 Total energy: -569.238265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.238265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.850528 (E_RNA) where: Base-Base interactions energy: -413.455 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.965 local terms energy: -155.431085 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -571.945814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.945814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.096209 (E_RNA) where: Base-Base interactions energy: -414.930 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.216 local terms energy: -156.950425 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -507.694506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.694506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.006567 (E_RNA) where: Base-Base interactions energy: -366.620 where: short stacking energy: -136.208 Base-Backbone interact. energy: -0.249 local terms energy: -143.137404 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -491.028554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.028554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.012758 (E_RNA) where: Base-Base interactions energy: -366.332 where: short stacking energy: -137.069 Base-Backbone interact. energy: -0.788 local terms energy: -126.967692 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -425.036110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.036110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.356020 (E_RNA) where: Base-Base interactions energy: -318.167 where: short stacking energy: -117.942 Base-Backbone interact. energy: -2.334 local terms energy: -112.854464 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -455.662970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.662970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.578856 (E_RNA) where: Base-Base interactions energy: -336.372 where: short stacking energy: -128.832 Base-Backbone interact. energy: -0.407 local terms energy: -124.799997 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -397.450435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.450435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.597673 (E_RNA) where: Base-Base interactions energy: -287.551 where: short stacking energy: -109.062 Base-Backbone interact. energy: 0.183 local terms energy: -117.421898 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -600.045367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.045367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.187966 (E_RNA) where: Base-Base interactions energy: -434.732 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.006 local terms energy: -165.450267 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -555.685016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.685016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.341711 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -146.599 Base-Backbone interact. energy: 1.809 local terms energy: -156.023172 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -41.749 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: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -548.061714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.061714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.654035 (E_RNA) where: Base-Base interactions energy: -409.752 where: short stacking energy: -153.973 Base-Backbone interact. energy: -1.561 local terms energy: -137.340936 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -586.337597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.337597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.651710 (E_RNA) where: Base-Base interactions energy: -424.309 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.164 local terms energy: -162.178600 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -554.663632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.663632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.063959 (E_RNA) where: Base-Base interactions energy: -407.504 where: short stacking energy: -147.579 Base-Backbone interact. energy: -0.684 local terms energy: -146.876121 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -517.807862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.807862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.233848 (E_RNA) where: Base-Base interactions energy: -385.355 where: short stacking energy: -148.014 Base-Backbone interact. energy: -1.173 local terms energy: -134.917082 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -512.293915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.293915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.892157 (E_RNA) where: Base-Base interactions energy: -373.271 where: short stacking energy: -135.261 Base-Backbone interact. energy: 0.324 local terms energy: -140.945230 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -43.133 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: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -468.950228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.950228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.769606 (E_RNA) where: Base-Base interactions energy: -344.527 where: short stacking energy: -129.768 Base-Backbone interact. energy: -0.282 local terms energy: -129.960658 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 5.819 (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: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -405.666775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.666775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.259855 (E_RNA) where: Base-Base interactions energy: -300.011 where: short stacking energy: -106.121 Base-Backbone interact. energy: 0.811 local terms energy: -114.060064 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 7.593 (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: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -390.069474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.069474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.070136 (E_RNA) where: Base-Base interactions energy: -287.748 where: short stacking energy: -99.259 Base-Backbone interact. energy: -0.332 local terms energy: -110.990508 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 9.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -603.760083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.760083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.993525 (E_RNA) where: Base-Base interactions energy: -437.430 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.045 local terms energy: -166.518872 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -49.709 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: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -547.892412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.892412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.080815 (E_RNA) where: Base-Base interactions energy: -395.771 where: short stacking energy: -140.799 Base-Backbone interact. energy: 0.398 local terms energy: -152.707606 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -585.433506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.433506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.808953 (E_RNA) where: Base-Base interactions energy: -415.637 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.010 local terms energy: -170.161792 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -530.612241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.612241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.084991 (E_RNA) where: Base-Base interactions energy: -392.515 where: short stacking energy: -144.982 Base-Backbone interact. energy: -1.431 local terms energy: -137.138685 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -555.364939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.364939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.360376 (E_RNA) where: Base-Base interactions energy: -410.028 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.800 local terms energy: -145.531792 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -503.307984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.307984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.255729 (E_RNA) where: Base-Base interactions energy: -371.026 where: short stacking energy: -141.115 Base-Backbone interact. energy: -1.076 local terms energy: -133.153999 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -495.928090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.928090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.784789 (E_RNA) where: Base-Base interactions energy: -375.840 where: short stacking energy: -138.256 Base-Backbone interact. energy: -0.326 local terms energy: -121.619217 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. 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: -450.308468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.308468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.943543 (E_RNA) where: Base-Base interactions energy: -344.286 where: short stacking energy: -129.063 Base-Backbone interact. energy: -0.561 local terms energy: -110.097134 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -412.810079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.810079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.989522 (E_RNA) where: Base-Base interactions energy: -316.147 where: short stacking energy: -112.675 Base-Backbone interact. energy: -0.844 local terms energy: -101.997788 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -385.354067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.354067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.403732 (E_RNA) where: Base-Base interactions energy: -274.223 where: short stacking energy: -99.748 Base-Backbone interact. energy: -0.975 local terms energy: -118.206030 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 8.050 (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: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -597.632449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.632449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.759475 (E_RNA) where: Base-Base interactions energy: -436.196 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.000 local terms energy: -161.562725 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -599.324592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.324592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.791044 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.000 local terms energy: -164.436343 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -51.761 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: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -552.847256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.847256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.470641 (E_RNA) where: Base-Base interactions energy: -398.972 where: short stacking energy: -146.680 Base-Backbone interact. energy: -1.182 local terms energy: -153.316139 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -39.428 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: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -563.361892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.361892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.687462 (E_RNA) where: Base-Base interactions energy: -413.653 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.134 local terms energy: -149.900359 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -47.675 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: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -528.601133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.601133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.475855 (E_RNA) where: Base-Base interactions energy: -389.047 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.597 local terms energy: -141.832312 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 2.875 (S_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: 75 Temperature: 1.150000 Total energy: -509.697082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.697082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.738509 (E_RNA) where: Base-Base interactions energy: -377.775 where: short stacking energy: -137.957 Base-Backbone interact. energy: -0.524 local terms energy: -137.439295 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -514.426640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.426640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.587560 (E_RNA) where: Base-Base interactions energy: -379.677 where: short stacking energy: -141.993 Base-Backbone interact. energy: 0.340 local terms energy: -136.250342 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -463.325295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.325295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.170923 (E_RNA) where: Base-Base interactions energy: -340.889 where: short stacking energy: -129.863 Base-Backbone interact. energy: 1.562 local terms energy: -129.843817 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -418.799192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.799192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.265931 (E_RNA) where: Base-Base interactions energy: -311.943 where: short stacking energy: -109.483 Base-Backbone interact. energy: -0.973 local terms energy: -111.349918 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -26.595 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -370.542314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.542314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.034578 (E_RNA) where: Base-Base interactions energy: -274.094 where: short stacking energy: -105.684 Base-Backbone interact. energy: -0.108 local terms energy: -113.115578 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 15.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -603.903139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.903139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.041997 (E_RNA) where: Base-Base interactions energy: -435.285 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.001 local terms energy: -168.756051 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -591.939535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.939535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.058758 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.000 local terms energy: -157.157130 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -573.988449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.988449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.145395 (E_RNA) where: Base-Base interactions energy: -421.718 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.617 local terms energy: -151.810750 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -540.310762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.310762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.725535 (E_RNA) where: Base-Base interactions energy: -399.995 where: short stacking energy: -151.145 Base-Backbone interact. energy: -0.313 local terms energy: -140.416893 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -505.772136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.772136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.889695 (E_RNA) where: Base-Base interactions energy: -370.326 where: short stacking energy: -133.429 Base-Backbone interact. energy: -0.345 local terms energy: -143.217988 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -520.522290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.522290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.360218 (E_RNA) where: Base-Base interactions energy: -389.183 where: short stacking energy: -146.122 Base-Backbone interact. energy: -0.089 local terms energy: -135.087865 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -510.774146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.774146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.392635 (E_RNA) where: Base-Base interactions energy: -382.939 where: short stacking energy: -142.435 Base-Backbone interact. energy: 1.565 local terms energy: -131.018331 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -456.515179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.515179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.432244 (E_RNA) where: Base-Base interactions energy: -349.924 where: short stacking energy: -126.834 Base-Backbone interact. energy: -1.294 local terms energy: -112.213852 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -417.902506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.902506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.119228 (E_RNA) where: Base-Base interactions energy: -309.086 where: short stacking energy: -112.228 Base-Backbone interact. energy: -0.819 local terms energy: -112.214443 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -22.209 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -368.845692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.845692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.124512 (E_RNA) where: Base-Base interactions energy: -287.528 where: short stacking energy: -98.179 Base-Backbone interact. energy: 1.986 local terms energy: -96.733467 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 13.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -595.551194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.551194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.710809 (E_RNA) where: Base-Base interactions energy: -431.012 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.003 local terms energy: -164.695714 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -51.991 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: 77 Temperature: 0.950000 Total energy: -594.855553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.855553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.307182 (E_RNA) where: Base-Base interactions energy: -441.302 where: short stacking energy: -173.999 Base-Backbone interact. energy: -0.280 local terms energy: -153.725339 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -50.067 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: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -578.679306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.679306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.118584 (E_RNA) where: Base-Base interactions energy: -420.000 where: short stacking energy: -160.559 Base-Backbone interact. energy: -1.027 local terms energy: -158.090769 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -46.773 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: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -542.564073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.564073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.836360 (E_RNA) where: Base-Base interactions energy: -400.852 where: short stacking energy: -148.288 Base-Backbone interact. energy: 0.957 local terms energy: -142.941074 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -503.212064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.212064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.988486 (E_RNA) where: Base-Base interactions energy: -377.794 where: short stacking energy: -142.749 Base-Backbone interact. energy: -0.331 local terms energy: -127.962800 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -512.260590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.260590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.962293 (E_RNA) where: Base-Base interactions energy: -370.753 where: short stacking energy: -138.540 Base-Backbone interact. energy: -0.503 local terms energy: -142.706662 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -528.546774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.546774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.269438 (E_RNA) where: Base-Base interactions energy: -387.602 where: short stacking energy: -144.037 Base-Backbone interact. energy: -0.363 local terms energy: -142.304723 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -455.749409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.749409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.928445 (E_RNA) where: Base-Base interactions energy: -334.395 where: short stacking energy: -127.244 Base-Backbone interact. energy: -1.161 local terms energy: -126.372180 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -424.536267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.536267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.465582 (E_RNA) where: Base-Base interactions energy: -315.548 where: short stacking energy: -118.395 Base-Backbone interact. energy: 0.442 local terms energy: -112.359805 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -23.769 Dist. restrs. and SS energy: 2.929 (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: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -349.876460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.876460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.046926 (E_RNA) where: Base-Base interactions energy: -266.329 where: short stacking energy: -84.495 Base-Backbone interact. energy: -0.234 local terms energy: -99.484094 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 16.170 (S_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: 78 Temperature: 0.900000 Total energy: -595.986550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.986550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.432690 (E_RNA) where: Base-Base interactions energy: -429.017 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.000 local terms energy: -167.415343 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -49.348 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: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -603.483076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.483076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.607152 (E_RNA) where: Base-Base interactions energy: -433.672 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.156 local terms energy: -169.778446 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -49.570 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: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -570.947056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.947056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.229067 (E_RNA) where: Base-Base interactions energy: -416.018 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.120 local terms energy: -155.090374 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -536.228708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.228708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.081149 (E_RNA) where: Base-Base interactions energy: -390.477 where: short stacking energy: -145.048 Base-Backbone interact. energy: -0.092 local terms energy: -146.512139 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -519.463308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.463308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.171744 (E_RNA) where: Base-Base interactions energy: -381.979 where: short stacking energy: -144.164 Base-Backbone interact. energy: -0.389 local terms energy: -140.949432 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -512.284736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.284736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.236759 (E_RNA) where: Base-Base interactions energy: -375.781 where: short stacking energy: -147.191 Base-Backbone interact. energy: -0.277 local terms energy: -138.178448 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -460.900028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.900028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.384524 (E_RNA) where: Base-Base interactions energy: -325.376 where: short stacking energy: -119.273 Base-Backbone interact. energy: 1.342 local terms energy: -141.350541 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -503.352584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.352584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.120488 (E_RNA) where: Base-Base interactions energy: -371.160 where: short stacking energy: -138.288 Base-Backbone interact. energy: -0.075 local terms energy: -132.885878 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -37.085 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: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -416.463276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.463276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.055654 (E_RNA) where: Base-Base interactions energy: -311.581 where: short stacking energy: -110.408 Base-Backbone interact. energy: -0.511 local terms energy: -109.963315 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -333.896812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.896812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.070899 (E_RNA) where: Base-Base interactions energy: -251.714 where: short stacking energy: -97.449 Base-Backbone interact. energy: 0.937 local terms energy: -99.293786 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 16.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -599.618395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.618395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.828002 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -170.678 Base-Backbone interact. energy: -0.007 local terms energy: -165.335705 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -601.150964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.150964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.248541 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.003 local terms energy: -168.270440 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.605 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: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -566.697336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.697336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.895832 (E_RNA) where: Base-Base interactions energy: -421.584 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.591 local terms energy: -144.720078 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -537.469752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.469752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.891241 (E_RNA) where: Base-Base interactions energy: -402.818 where: short stacking energy: -139.485 Base-Backbone interact. energy: -0.548 local terms energy: -135.525800 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 1.421 (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: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -533.970500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.970500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.228912 (E_RNA) where: Base-Base interactions energy: -401.034 where: short stacking energy: -139.526 Base-Backbone interact. energy: 0.117 local terms energy: -136.311801 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -484.869332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.869332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.820961 (E_RNA) where: Base-Base interactions energy: -365.870 where: short stacking energy: -135.197 Base-Backbone interact. energy: -0.252 local terms energy: -125.699505 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 6.952 (S_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: 79 Temperature: 1.200000 Total energy: -488.385117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.385117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.886070 (E_RNA) where: Base-Base interactions energy: -357.148 where: short stacking energy: -131.025 Base-Backbone interact. energy: 0.668 local terms energy: -136.406148 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -515.707037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.707037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.366546 (E_RNA) where: Base-Base interactions energy: -387.156 where: short stacking energy: -140.346 Base-Backbone interact. energy: -0.067 local terms energy: -129.144121 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -436.945348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.945348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.195683 (E_RNA) where: Base-Base interactions energy: -315.202 where: short stacking energy: -117.086 Base-Backbone interact. energy: 2.067 local terms energy: -128.060796 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -364.749339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.749339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.233704 (E_RNA) where: Base-Base interactions energy: -262.536 where: short stacking energy: -98.998 Base-Backbone interact. energy: 1.242 local terms energy: -118.939391 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 15.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -604.387464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.387464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.557591 (E_RNA) where: Base-Base interactions energy: -430.724 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.000 local terms energy: -173.833786 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -597.941367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.941367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.151625 (E_RNA) where: Base-Base interactions energy: -436.343 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.000 local terms energy: -161.807819 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -543.283015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.283015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.013253 (E_RNA) where: Base-Base interactions energy: -410.290 where: short stacking energy: -152.479 Base-Backbone interact. energy: -0.732 local terms energy: -134.990916 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -563.398720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.398720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.506002 (E_RNA) where: Base-Base interactions energy: -410.582 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.410 local terms energy: -152.514013 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -521.703358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.703358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.122961 (E_RNA) where: Base-Base interactions energy: -382.236 where: short stacking energy: -139.454 Base-Backbone interact. energy: -0.352 local terms energy: -142.535143 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -507.113330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.113330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.720420 (E_RNA) where: Base-Base interactions energy: -381.158 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.868 local terms energy: -133.694355 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -522.726590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.726590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.320740 (E_RNA) where: Base-Base interactions energy: -392.046 where: short stacking energy: -141.080 Base-Backbone interact. energy: 1.852 local terms energy: -136.127108 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -473.802804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.802804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.473009 (E_RNA) where: Base-Base interactions energy: -357.994 where: short stacking energy: -124.694 Base-Backbone interact. energy: -0.224 local terms energy: -118.255698 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -442.412990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.412990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.960445 (E_RNA) where: Base-Base interactions energy: -323.258 where: short stacking energy: -120.104 Base-Backbone interact. energy: 2.008 local terms energy: -124.710817 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -404.583766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.583766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.209789 (E_RNA) where: Base-Base interactions energy: -294.771 where: short stacking energy: -105.509 Base-Backbone interact. energy: 1.607 local terms energy: -118.045620 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 6.626 (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: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -604.740011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.740011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.941867 (E_RNA) where: Base-Base interactions energy: -439.226 where: short stacking energy: -171.685 Base-Backbone interact. energy: -0.122 local terms energy: -165.593259 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -594.374757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.374757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.616991 (E_RNA) where: Base-Base interactions energy: -432.304 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.051 local terms energy: -162.262379 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -539.561505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.561505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.432000 (E_RNA) where: Base-Base interactions energy: -398.172 where: short stacking energy: -143.533 Base-Backbone interact. energy: -0.187 local terms energy: -142.561997 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -561.242188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.242188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.752568 (E_RNA) where: Base-Base interactions energy: -410.507 where: short stacking energy: -153.515 Base-Backbone interact. energy: -0.663 local terms energy: -150.582097 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -45.316 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: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -513.136271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.136271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.914606 (E_RNA) where: Base-Base interactions energy: -372.988 where: short stacking energy: -133.784 Base-Backbone interact. energy: 0.286 local terms energy: -143.212155 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -41.054 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: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -520.687920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.687920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.224507 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -144.058 Base-Backbone interact. energy: -0.156 local terms energy: -144.689063 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 4.537 (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: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -491.997702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.997702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.898425 (E_RNA) where: Base-Base interactions energy: -362.476 where: short stacking energy: -134.846 Base-Backbone interact. energy: -0.445 local terms energy: -135.978087 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -436.161910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.161910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.153469 (E_RNA) where: Base-Base interactions energy: -335.958 where: short stacking energy: -119.352 Base-Backbone interact. energy: 0.364 local terms energy: -104.558897 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -474.944274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.944274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.369739 (E_RNA) where: Base-Base interactions energy: -348.182 where: short stacking energy: -127.121 Base-Backbone interact. energy: 1.070 local terms energy: -129.257569 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 1.425 (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: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -401.378848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.378848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.580183 (E_RNA) where: Base-Base interactions energy: -318.949 where: short stacking energy: -107.863 Base-Backbone interact. energy: 1.407 local terms energy: -88.037677 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -601.873442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.873442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.100409 (E_RNA) where: Base-Base interactions energy: -439.143 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.001 local terms energy: -163.100728 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -587.785050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.785050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.361863 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.004 local terms energy: -162.897491 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.638 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: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -578.826370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.826370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.502092 (E_RNA) where: Base-Base interactions energy: -415.071 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.211 local terms energy: -164.220392 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -532.473652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.473652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.054056 (E_RNA) where: Base-Base interactions energy: -395.596 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.142 local terms energy: -138.315539 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 1.580 (S_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: -531.090921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.090921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.180387 (E_RNA) where: Base-Base interactions energy: -386.613 where: short stacking energy: -141.229 Base-Backbone interact. energy: -0.136 local terms energy: -145.431450 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -529.405384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.405384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.654207 (E_RNA) where: Base-Base interactions energy: -390.237 where: short stacking energy: -141.850 Base-Backbone interact. energy: -0.635 local terms energy: -141.782561 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -495.033147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.033147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.746181 (E_RNA) where: Base-Base interactions energy: -365.811 where: short stacking energy: -131.388 Base-Backbone interact. energy: -1.567 local terms energy: -133.367525 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -466.899329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.899329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.944517 (E_RNA) where: Base-Base interactions energy: -359.475 where: short stacking energy: -124.128 Base-Backbone interact. energy: 4.480 local terms energy: -113.949343 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: 2.045 (S_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: 82 Temperature: 1.300000 Total energy: -488.424956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.424956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.395316 (E_RNA) where: Base-Base interactions energy: -360.188 where: short stacking energy: -135.559 Base-Backbone interact. energy: -0.174 local terms energy: -129.033328 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -35.406 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: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -414.215254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.215254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.521754 (E_RNA) where: Base-Base interactions energy: -298.189 where: short stacking energy: -93.348 Base-Backbone interact. energy: 0.211 local terms energy: -120.543938 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 4.306 (S_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: 83 Temperature: 0.900000 Total energy: -599.818207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.818207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.089909 (E_RNA) where: Base-Base interactions energy: -440.182 where: short stacking energy: -172.837 Base-Backbone interact. energy: -0.002 local terms energy: -159.906128 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.823 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: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -571.691480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.691480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.842038 (E_RNA) where: Base-Base interactions energy: -413.769 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.106 local terms energy: -158.393999 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -585.724429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.724429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.027869 (E_RNA) where: Base-Base interactions energy: -429.218 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.156 local terms energy: -156.653474 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -549.372484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.372484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.905188 (E_RNA) where: Base-Base interactions energy: -407.330 where: short stacking energy: -153.375 Base-Backbone interact. energy: -0.766 local terms energy: -141.809272 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -41.756 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -525.859478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.859478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.828965 (E_RNA) where: Base-Base interactions energy: -388.514 where: short stacking energy: -144.097 Base-Backbone interact. energy: 1.833 local terms energy: -144.816753 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.669 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -511.964291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.964291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.235047 (E_RNA) where: Base-Base interactions energy: -377.616 where: short stacking energy: -141.381 Base-Backbone interact. energy: 2.731 local terms energy: -141.350344 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 4.271 (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: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -483.741489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.741489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.585081 (E_RNA) where: Base-Base interactions energy: -360.596 where: short stacking energy: -135.850 Base-Backbone interact. energy: -1.006 local terms energy: -129.982723 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -491.401303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.401303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.808805 (E_RNA) where: Base-Base interactions energy: -359.585 where: short stacking energy: -132.739 Base-Backbone interact. energy: -0.370 local terms energy: -132.853434 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -465.229242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.229242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.513762 (E_RNA) where: Base-Base interactions energy: -354.943 where: short stacking energy: -124.649 Base-Backbone interact. energy: 1.810 local terms energy: -113.380255 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -412.448015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.448015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.712984 (E_RNA) where: Base-Base interactions energy: -296.714 where: short stacking energy: -106.529 Base-Backbone interact. energy: -0.507 local terms energy: -120.491780 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 5.265 (S_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: -605.809708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.809708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.886348 (E_RNA) where: Base-Base interactions energy: -434.945 where: short stacking energy: -168.701 Base-Backbone interact. energy: -0.000 local terms energy: -171.153297 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -583.162188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.162188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.294227 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.005 local terms energy: -155.348993 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -47.266 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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -583.045755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.045755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.155285 (E_RNA) where: Base-Base interactions energy: -432.661 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.042 local terms energy: -150.452223 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -549.975949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.975949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.958738 (E_RNA) where: Base-Base interactions energy: -413.144 where: short stacking energy: -150.962 Base-Backbone interact. energy: -0.804 local terms energy: -137.011137 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -531.182477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.182477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.658506 (E_RNA) where: Base-Base interactions energy: -387.784 where: short stacking energy: -143.386 Base-Backbone interact. energy: -0.875 local terms energy: -143.999426 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 1.476 (S_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: 84 Temperature: 1.150000 Total energy: -508.090491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.090491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.903068 (E_RNA) where: Base-Base interactions energy: -375.645 where: short stacking energy: -139.932 Base-Backbone interact. energy: -0.359 local terms energy: -136.898836 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -522.482656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.482656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.938127 (E_RNA) where: Base-Base interactions energy: -387.376 where: short stacking energy: -148.431 Base-Backbone interact. energy: 1.793 local terms energy: -137.355504 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -490.745629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.745629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.728531 (E_RNA) where: Base-Base interactions energy: -373.898 where: short stacking energy: -138.032 Base-Backbone interact. energy: -1.244 local terms energy: -119.586533 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -402.967903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.967903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.071489 (E_RNA) where: Base-Base interactions energy: -301.612 where: short stacking energy: -115.762 Base-Backbone interact. energy: -0.377 local terms energy: -105.082445 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -24.846 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: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -404.572577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.572577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.440787 (E_RNA) where: Base-Base interactions energy: -299.909 where: short stacking energy: -105.819 Base-Backbone interact. energy: -0.257 local terms energy: -120.275006 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -29.277 Dist. restrs. and SS energy: 15.868 (S_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: -608.504866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.504866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.616446 (E_RNA) where: Base-Base interactions energy: -440.026 where: short stacking energy: -175.539 Base-Backbone interact. energy: -0.000 local terms energy: -168.589781 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -585.865165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.865165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.240273 (E_RNA) where: Base-Base interactions energy: -430.261 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.017 local terms energy: -155.962436 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -51.483 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: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -590.337013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.337013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.038729 (E_RNA) where: Base-Base interactions energy: -434.598 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.413 local terms energy: -156.027158 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -544.597216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.597216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.453813 (E_RNA) where: Base-Base interactions energy: -404.571 where: short stacking energy: -149.682 Base-Backbone interact. energy: -0.007 local terms energy: -143.876219 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 3.857 (S_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: 85 Temperature: 1.100000 Total energy: -538.541289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.541289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.146151 (E_RNA) where: Base-Base interactions energy: -400.467 where: short stacking energy: -146.079 Base-Backbone interact. energy: 3.792 local terms energy: -143.470966 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -512.400533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.400533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.860911 (E_RNA) where: Base-Base interactions energy: -370.530 where: short stacking energy: -131.453 Base-Backbone interact. energy: -0.838 local terms energy: -149.493304 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -519.369064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.369064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.123548 (E_RNA) where: Base-Base interactions energy: -378.181 where: short stacking energy: -137.184 Base-Backbone interact. energy: -0.077 local terms energy: -142.866247 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 1.754 (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: 85 Temperature: 1.250000 Total energy: -478.428017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.428017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.211611 (E_RNA) where: Base-Base interactions energy: -346.144 where: short stacking energy: -126.337 Base-Backbone interact. energy: -0.624 local terms energy: -139.443181 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 7.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -406.409653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.409653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.342659 (E_RNA) where: Base-Base interactions energy: -315.548 where: short stacking energy: -102.213 Base-Backbone interact. energy: 2.913 local terms energy: -96.708342 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 2.933 (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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -392.012855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.012855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.327070 (E_RNA) where: Base-Base interactions energy: -294.092 where: short stacking energy: -103.259 Base-Backbone interact. energy: 2.714 local terms energy: -108.949406 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 8.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -592.926997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.926997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.011645 (E_RNA) where: Base-Base interactions energy: -437.364 where: short stacking energy: -171.487 Base-Backbone interact. energy: -0.001 local terms energy: -155.645998 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -598.704045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.704045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.921027 (E_RNA) where: Base-Base interactions energy: -437.682 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.280 local terms energy: -160.958675 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -579.937008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.937008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.896923 (E_RNA) where: Base-Base interactions energy: -421.276 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.005 local terms energy: -159.615697 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -542.888366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.888366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.361373 (E_RNA) where: Base-Base interactions energy: -399.293 where: short stacking energy: -149.798 Base-Backbone interact. energy: -0.937 local terms energy: -143.131933 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -532.934152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.934152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.378852 (E_RNA) where: Base-Base interactions energy: -408.793 where: short stacking energy: -157.475 Base-Backbone interact. energy: -1.211 local terms energy: -123.374702 where: bonds (distance) C4'-P energy: -8.707 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -37.200 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: 86 Temperature: 1.150000 Total energy: -501.420411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.420411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.992468 (E_RNA) where: Base-Base interactions energy: -366.668 where: short stacking energy: -142.020 Base-Backbone interact. energy: -0.393 local terms energy: -143.044139 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -528.269043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.269043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.601084 (E_RNA) where: Base-Base interactions energy: -394.890 where: short stacking energy: -151.684 Base-Backbone interact. energy: 0.594 local terms energy: -134.305591 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -42.820 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: -479.490027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.490027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.857555 (E_RNA) where: Base-Base interactions energy: -351.360 where: short stacking energy: -136.107 Base-Backbone interact. energy: -1.353 local terms energy: -135.143665 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -419.799222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.799222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.125894 (E_RNA) where: Base-Base interactions energy: -295.156 where: short stacking energy: -108.589 Base-Backbone interact. energy: 1.934 local terms energy: -131.903259 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -413.244633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.244633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.370198 (E_RNA) where: Base-Base interactions energy: -303.431 where: short stacking energy: -95.549 Base-Backbone interact. energy: 0.297 local terms energy: -113.236768 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: 3.126 (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: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -600.131156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.131156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.405222 (E_RNA) where: Base-Base interactions energy: -435.943 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.001 local terms energy: -164.461580 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -51.096 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: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -593.275216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.275216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.306510 (E_RNA) where: Base-Base interactions energy: -437.254 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.001 local terms energy: -158.593747 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -582.537550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.537550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.581656 (E_RNA) where: Base-Base interactions energy: -426.502 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.009 local terms energy: -156.170531 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.044 (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: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -539.751393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.751393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.079195 (E_RNA) where: Base-Base interactions energy: -405.844 where: short stacking energy: -154.121 Base-Backbone interact. energy: 2.476 local terms energy: -138.711307 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -536.895162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.895162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.153948 (E_RNA) where: Base-Base interactions energy: -393.794 where: short stacking energy: -151.605 Base-Backbone interact. energy: -0.379 local terms energy: -143.980341 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -535.384442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.384442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.704656 (E_RNA) where: Base-Base interactions energy: -403.989 where: short stacking energy: -151.560 Base-Backbone interact. energy: 0.362 local terms energy: -132.077105 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -495.900602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.900602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.968153 (E_RNA) where: Base-Base interactions energy: -371.994 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.396 local terms energy: -128.057053 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 4.068 (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: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -474.514757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.514757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.057070 (E_RNA) where: Base-Base interactions energy: -363.189 where: short stacking energy: -139.745 Base-Backbone interact. energy: -1.558 local terms energy: -114.309948 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -34.639 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: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -406.341596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.341596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.969270 (E_RNA) where: Base-Base interactions energy: -294.807 where: short stacking energy: -108.638 Base-Backbone interact. energy: -1.636 local terms energy: -116.525929 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -384.453519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.453519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.095023 (E_RNA) where: Base-Base interactions energy: -287.542 where: short stacking energy: -100.934 Base-Backbone interact. energy: -0.512 local terms energy: -104.040953 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -609.023943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.023943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.313529 (E_RNA) where: Base-Base interactions energy: -440.195 where: short stacking energy: -176.778 Base-Backbone interact. energy: -0.000 local terms energy: -169.117627 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -590.488981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.488981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.556299 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.085 local terms energy: -156.106371 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -586.450422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.450422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849271 (E_RNA) where: Base-Base interactions energy: -428.776 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.124 local terms energy: -157.977208 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -538.080186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.080186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.158027 (E_RNA) where: Base-Base interactions energy: -398.023 where: short stacking energy: -149.379 Base-Backbone interact. energy: -0.685 local terms energy: -140.450753 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -531.090364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.090364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.672811 (E_RNA) where: Base-Base interactions energy: -390.392 where: short stacking energy: -150.800 Base-Backbone interact. energy: 9.173 local terms energy: -150.453787 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -40.470 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: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -544.911139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.911139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.594332 (E_RNA) where: Base-Base interactions energy: -407.529 where: short stacking energy: -149.444 Base-Backbone interact. energy: -0.106 local terms energy: -137.960022 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -501.618901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.618901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.665714 (E_RNA) where: Base-Base interactions energy: -365.530 where: short stacking energy: -131.900 Base-Backbone interact. energy: -0.331 local terms energy: -139.804572 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -469.140812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.140812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.093918 (E_RNA) where: Base-Base interactions energy: -358.214 where: short stacking energy: -135.114 Base-Backbone interact. energy: -1.060 local terms energy: -120.820052 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 10.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -404.208275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.208275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.129674 (E_RNA) where: Base-Base interactions energy: -301.090 where: short stacking energy: -103.828 Base-Backbone interact. energy: 1.079 local terms energy: -110.119171 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -406.833609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.833609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.004270 (E_RNA) where: Base-Base interactions energy: -293.918 where: short stacking energy: -102.585 Base-Backbone interact. energy: 2.444 local terms energy: -120.530750 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -600.872169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.872169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.079183 (E_RNA) where: Base-Base interactions energy: -438.780 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.001 local terms energy: -162.297553 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -592.882077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.882077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.086053 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.000 local terms energy: -168.106010 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -51.760 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: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -589.051254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.051254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.401128 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.043 local terms energy: -164.990069 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -543.126398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.126398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.238170 (E_RNA) where: Base-Base interactions energy: -407.560 where: short stacking energy: -153.269 Base-Backbone interact. energy: 1.398 local terms energy: -137.076090 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -539.347756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.347756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.126769 (E_RNA) where: Base-Base interactions energy: -395.571 where: short stacking energy: -143.584 Base-Backbone interact. energy: -0.404 local terms energy: -144.151483 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -536.043992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.043992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.629924 (E_RNA) where: Base-Base interactions energy: -407.584 where: short stacking energy: -147.044 Base-Backbone interact. energy: -0.069 local terms energy: -128.976926 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -498.394950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.394950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.657449 (E_RNA) where: Base-Base interactions energy: -372.714 where: short stacking energy: -135.835 Base-Backbone interact. energy: -0.502 local terms energy: -129.442119 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -39.957 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: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -470.334813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.334813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.170461 (E_RNA) where: Base-Base interactions energy: -348.782 where: short stacking energy: -126.925 Base-Backbone interact. energy: 1.083 local terms energy: -129.471834 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -424.180152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.180152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.473183 (E_RNA) where: Base-Base interactions energy: -315.857 where: short stacking energy: -117.824 Base-Backbone interact. energy: 1.237 local terms energy: -114.853058 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -26.662 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -406.489675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.489675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.202117 (E_RNA) where: Base-Base interactions energy: -309.498 where: short stacking energy: -110.601 Base-Backbone interact. energy: 0.358 local terms energy: -100.061930 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -593.947796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.947796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.157254 (E_RNA) where: Base-Base interactions energy: -435.742 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.004 local terms energy: -158.411341 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -587.791595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.791595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.134944 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.006 local terms energy: -153.336199 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -586.042228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.042228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.546070 (E_RNA) where: Base-Base interactions energy: -426.903 where: short stacking energy: -167.027 Base-Backbone interact. energy: 0.001 local terms energy: -159.644744 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -47.792 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: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -547.068968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.068968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.246135 (E_RNA) where: Base-Base interactions energy: -411.204 where: short stacking energy: -153.495 Base-Backbone interact. energy: 1.713 local terms energy: -137.755125 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -537.508156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.508156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.121654 (E_RNA) where: Base-Base interactions energy: -403.551 where: short stacking energy: -149.365 Base-Backbone interact. energy: 1.082 local terms energy: -135.652328 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -38.924 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: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -550.591728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.591728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.796695 (E_RNA) where: Base-Base interactions energy: -408.519 where: short stacking energy: -150.758 Base-Backbone interact. energy: -0.226 local terms energy: -142.052327 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -39.925 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: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -482.333102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.333102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.485983 (E_RNA) where: Base-Base interactions energy: -360.497 where: short stacking energy: -137.452 Base-Backbone interact. energy: -0.640 local terms energy: -126.485472 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -494.783279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.783279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.545489 (E_RNA) where: Base-Base interactions energy: -365.403 where: short stacking energy: -139.989 Base-Backbone interact. energy: -0.860 local terms energy: -131.282254 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -412.491713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.491713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.664812 (E_RNA) where: Base-Base interactions energy: -294.572 where: short stacking energy: -100.411 Base-Backbone interact. energy: 3.530 local terms energy: -124.622816 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -395.240722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.240722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.978606 (E_RNA) where: Base-Base interactions energy: -294.970 where: short stacking energy: -105.239 Base-Backbone interact. energy: -0.797 local terms energy: -105.212258 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -597.632529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.632529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.021470 (E_RNA) where: Base-Base interactions energy: -436.097 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.014 local terms energy: -161.910889 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -52.329 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: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -577.029633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.029633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.071249 (E_RNA) where: Base-Base interactions energy: -429.290 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.006 local terms energy: -150.638932 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -588.506176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.506176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.828813 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.001 local terms energy: -157.878858 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -541.963923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.963923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.316860 (E_RNA) where: Base-Base interactions energy: -398.031 where: short stacking energy: -139.061 Base-Backbone interact. energy: 2.816 local terms energy: -147.101936 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -40.589 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: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -530.475782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.475782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.596437 (E_RNA) where: Base-Base interactions energy: -379.652 where: short stacking energy: -139.335 Base-Backbone interact. energy: -0.325 local terms energy: -151.619532 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -546.577131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.577131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.149764 (E_RNA) where: Base-Base interactions energy: -401.144 where: short stacking energy: -149.190 Base-Backbone interact. energy: 0.316 local terms energy: -146.321185 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -42.879 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: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -482.589690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.589690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.319088 (E_RNA) where: Base-Base interactions energy: -370.466 where: short stacking energy: -136.579 Base-Backbone interact. energy: -0.469 local terms energy: -113.384642 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -36.393 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: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -426.858699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.858699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.248742 (E_RNA) where: Base-Base interactions energy: -325.841 where: short stacking energy: -113.816 Base-Backbone interact. energy: -0.475 local terms energy: -106.932242 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -23.799 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: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -479.352581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.352581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.448086 (E_RNA) where: Base-Base interactions energy: -354.505 where: short stacking energy: -134.925 Base-Backbone interact. energy: -1.005 local terms energy: -131.937961 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 8.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -387.442373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.442373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.564173 (E_RNA) where: Base-Base interactions energy: -276.197 where: short stacking energy: -106.678 Base-Backbone interact. energy: 1.316 local terms energy: -122.682813 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -30.046 Dist. restrs. and SS energy: 10.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -591.411566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.411566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.607978 (E_RNA) where: Base-Base interactions energy: -433.467 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.004 local terms energy: -160.086257 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -590.269721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.269721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.615786 (E_RNA) where: Base-Base interactions energy: -436.951 where: short stacking energy: -171.771 Base-Backbone interact. energy: -0.036 local terms energy: -153.628348 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -583.706937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.706937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.047299 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.004 local terms energy: -152.887743 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -533.763887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.763887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.308010 (E_RNA) where: Base-Base interactions energy: -398.355 where: short stacking energy: -148.562 Base-Backbone interact. energy: -0.155 local terms energy: -135.797866 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -561.517974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.517974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.746703 (E_RNA) where: Base-Base interactions energy: -420.618 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.001 local terms energy: -141.127160 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -44.124 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: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -528.929372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.929372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.260410 (E_RNA) where: Base-Base interactions energy: -394.377 where: short stacking energy: -144.581 Base-Backbone interact. energy: 2.439 local terms energy: -137.322243 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -478.915012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.915012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.958372 (E_RNA) where: Base-Base interactions energy: -350.752 where: short stacking energy: -129.564 Base-Backbone interact. energy: -1.583 local terms energy: -131.623777 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -426.123444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.123444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.497021 (E_RNA) where: Base-Base interactions energy: -315.240 where: short stacking energy: -121.266 Base-Backbone interact. energy: 4.417 local terms energy: -122.673451 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -447.572140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.572140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.024861 (E_RNA) where: Base-Base interactions energy: -342.269 where: short stacking energy: -128.988 Base-Backbone interact. energy: -0.672 local terms energy: -111.083293 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -377.742090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.742090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.480155 (E_RNA) where: Base-Base interactions energy: -291.567 where: short stacking energy: -99.715 Base-Backbone interact. energy: 0.108 local terms energy: -95.021145 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 8.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -599.684597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.684597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.986085 (E_RNA) where: Base-Base interactions energy: -441.181 where: short stacking energy: -174.157 Base-Backbone interact. energy: -0.122 local terms energy: -159.037252 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -587.460762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.460762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.210833 (E_RNA) where: Base-Base interactions energy: -420.881 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.048 local terms energy: -167.674564 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -587.532728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.532728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.917889 (E_RNA) where: Base-Base interactions energy: -432.706 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.011 local terms energy: -155.200026 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -50.050 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: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -569.371052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.371052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.160295 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.003 local terms energy: -149.805850 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -526.728845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.728845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.559516 (E_RNA) where: Base-Base interactions energy: -404.997 where: short stacking energy: -154.070 Base-Backbone interact. energy: 5.436 local terms energy: -128.998471 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -524.296140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.296140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.089663 (E_RNA) where: Base-Base interactions energy: -394.218 where: short stacking energy: -143.928 Base-Backbone interact. energy: 2.041 local terms energy: -132.912731 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -480.319063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.319063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.104883 (E_RNA) where: Base-Base interactions energy: -353.340 where: short stacking energy: -138.484 Base-Backbone interact. energy: 0.211 local terms energy: -136.975567 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 9.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -456.885518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.885518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.807645 (E_RNA) where: Base-Base interactions energy: -344.221 where: short stacking energy: -126.332 Base-Backbone interact. energy: -0.691 local terms energy: -117.894998 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -411.910085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.910085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.086265 (E_RNA) where: Base-Base interactions energy: -311.078 where: short stacking energy: -103.296 Base-Backbone interact. energy: 4.369 local terms energy: -108.377282 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -353.335092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.335092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.105666 (E_RNA) where: Base-Base interactions energy: -257.107 where: short stacking energy: -73.765 Base-Backbone interact. energy: -0.109 local terms energy: -100.889097 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -596.619690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.619690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.762741 (E_RNA) where: Base-Base interactions energy: -438.079 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.122 local terms energy: -158.562084 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -594.652573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.652573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.363838 (E_RNA) where: Base-Base interactions energy: -431.660 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.002 local terms energy: -164.293440 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -590.982059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.982059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.132010 (E_RNA) where: Base-Base interactions energy: -435.157 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.002 local terms energy: -155.972736 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -578.654482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.654482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.065981 (E_RNA) where: Base-Base interactions energy: -418.992 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.279 local terms energy: -159.795138 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -528.097265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.097265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.283896 (E_RNA) where: Base-Base interactions energy: -386.966 where: short stacking energy: -142.153 Base-Backbone interact. energy: 0.827 local terms energy: -143.145133 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -523.508387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.508387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.469231 (E_RNA) where: Base-Base interactions energy: -382.648 where: short stacking energy: -144.621 Base-Backbone interact. energy: 1.698 local terms energy: -144.518855 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -475.793144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.793144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.224868 (E_RNA) where: Base-Base interactions energy: -354.797 where: short stacking energy: -139.429 Base-Backbone interact. energy: -0.164 local terms energy: -128.263770 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 7.432 (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: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -470.643038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.643038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.801375 (E_RNA) where: Base-Base interactions energy: -355.331 where: short stacking energy: -137.770 Base-Backbone interact. energy: -0.377 local terms energy: -122.092880 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -441.867235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.867235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.260414 (E_RNA) where: Base-Base interactions energy: -318.300 where: short stacking energy: -114.851 Base-Backbone interact. energy: 2.609 local terms energy: -128.569128 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -353.257905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.257905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.528084 (E_RNA) where: Base-Base interactions energy: -268.402 where: short stacking energy: -94.552 Base-Backbone interact. energy: -0.690 local terms energy: -97.533367 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 12.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -597.128406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.128406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.253033 (E_RNA) where: Base-Base interactions energy: -433.198 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.002 local terms energy: -164.904150 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -593.571964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.868322 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -168.291 Base-Backbone interact. energy: -0.004 local terms energy: -161.437955 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -50.725 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: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -591.705622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.705622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.847795 (E_RNA) where: Base-Base interactions energy: -432.512 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.004 local terms energy: -159.330929 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -48.933 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: 95 Temperature: 1.050000 Total energy: -590.465917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.465917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.688855 (E_RNA) where: Base-Base interactions energy: -429.131 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.302 local terms energy: -161.256065 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -51.330 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: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -537.056387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.056387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.038299 (E_RNA) where: Base-Base interactions energy: -395.847 where: short stacking energy: -148.376 Base-Backbone interact. energy: 2.863 local terms energy: -146.054816 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -476.954441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.954441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.933170 (E_RNA) where: Base-Base interactions energy: -346.136 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.478 local terms energy: -136.319322 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -37.642 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: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -520.650646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.650646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.684556 (E_RNA) where: Base-Base interactions energy: -388.704 where: short stacking energy: -144.174 Base-Backbone interact. energy: -1.699 local terms energy: -133.281736 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 3.034 (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: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -435.127996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.127996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.522104 (E_RNA) where: Base-Base interactions energy: -323.888 where: short stacking energy: -118.299 Base-Backbone interact. energy: 4.117 local terms energy: -121.750607 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -459.795095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.795095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.952220 (E_RNA) where: Base-Base interactions energy: -335.466 where: short stacking energy: -126.334 Base-Backbone interact. energy: -0.885 local terms energy: -133.705305 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 10.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -333.942212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.942212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.743725 (E_RNA) where: Base-Base interactions energy: -243.013 where: short stacking energy: -90.962 Base-Backbone interact. energy: -0.265 local terms energy: -100.466168 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 9.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -603.160222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.160222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.246343 (E_RNA) where: Base-Base interactions energy: -435.489 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.001 local terms energy: -167.756251 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -50.164 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -596.767878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.767878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.098448 (E_RNA) where: Base-Base interactions energy: -436.522 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.555 local terms energy: -160.022121 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.112 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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -596.927807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.927807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.974316 (E_RNA) where: Base-Base interactions energy: -437.028 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.000 local terms energy: -159.945673 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -49.618 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -578.707113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.707113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.800952 (E_RNA) where: Base-Base interactions energy: -426.839 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.004 local terms energy: -152.044408 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -524.251967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.251967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.983231 (E_RNA) where: Base-Base interactions energy: -383.737 where: short stacking energy: -142.240 Base-Backbone interact. energy: 0.327 local terms energy: -142.572580 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -494.400777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.400777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.710425 (E_RNA) where: Base-Base interactions energy: -370.418 where: short stacking energy: -140.697 Base-Backbone interact. energy: -0.425 local terms energy: -128.884287 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -502.606424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.606424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.903090 (E_RNA) where: Base-Base interactions energy: -383.721 where: short stacking energy: -148.847 Base-Backbone interact. energy: 6.502 local terms energy: -127.684196 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -430.414833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.414833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.528660 (E_RNA) where: Base-Base interactions energy: -329.971 where: short stacking energy: -119.479 Base-Backbone interact. energy: 7.551 local terms energy: -116.108930 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -451.459796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.459796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.408062 (E_RNA) where: Base-Base interactions energy: -325.693 where: short stacking energy: -117.576 Base-Backbone interact. energy: -0.058 local terms energy: -129.657145 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -357.061215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.061215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.680316 (E_RNA) where: Base-Base interactions energy: -267.785 where: short stacking energy: -86.639 Base-Backbone interact. energy: -0.663 local terms energy: -102.519328 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 13.619 (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: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -602.306405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.306405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.517029 (E_RNA) where: Base-Base interactions energy: -445.623 where: short stacking energy: -174.211 Base-Backbone interact. energy: -0.005 local terms energy: -156.889663 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.920 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: 97 Temperature: 0.950000 Total energy: -600.058086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.058086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.205027 (E_RNA) where: Base-Base interactions energy: -443.229 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.000 local terms energy: -156.976050 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -583.861913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.861913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.319432 (E_RNA) where: Base-Base interactions energy: -427.106 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.288 local terms energy: -158.081419 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -584.694541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.694541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.408001 (E_RNA) where: Base-Base interactions energy: -427.882 where: short stacking energy: -172.510 Base-Backbone interact. energy: -0.002 local terms energy: -157.525742 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -535.442667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.442667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.085006 (E_RNA) where: Base-Base interactions energy: -400.466 where: short stacking energy: -147.586 Base-Backbone interact. energy: -0.943 local terms energy: -135.675998 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -524.879587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.879587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.061746 (E_RNA) where: Base-Base interactions energy: -393.315 where: short stacking energy: -150.337 Base-Backbone interact. energy: 0.210 local terms energy: -136.956584 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -486.479369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.479369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.224465 (E_RNA) where: Base-Base interactions energy: -361.814 where: short stacking energy: -134.254 Base-Backbone interact. energy: -1.072 local terms energy: -128.639871 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -442.692474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.692474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.940935 (E_RNA) where: Base-Base interactions energy: -327.100 where: short stacking energy: -111.172 Base-Backbone interact. energy: 2.822 local terms energy: -119.662695 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -437.597447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.597447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.537188 (E_RNA) where: Base-Base interactions energy: -328.881 where: short stacking energy: -126.528 Base-Backbone interact. energy: -0.285 local terms energy: -116.370899 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 7.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -345.135149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.135149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.994345 (E_RNA) where: Base-Base interactions energy: -255.964 where: short stacking energy: -90.921 Base-Backbone interact. energy: -0.136 local terms energy: -98.894197 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 9.859 (S_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: 98 Temperature: 0.900000 Total energy: -605.128859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.128859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.547051 (E_RNA) where: Base-Base interactions energy: -440.768 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.043 local terms energy: -164.735135 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -601.034324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.034324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.372069 (E_RNA) where: Base-Base interactions energy: -439.664 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.007 local terms energy: -161.701103 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -597.413166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.413166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.886089 (E_RNA) where: Base-Base interactions energy: -432.233 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.294 local terms energy: -165.359285 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.894 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: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -575.387005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.387005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.956720 (E_RNA) where: Base-Base interactions energy: -426.666 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.240 local terms energy: -149.050578 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -530.287672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.287672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.923138 (E_RNA) where: Base-Base interactions energy: -391.554 where: short stacking energy: -142.506 Base-Backbone interact. energy: -1.258 local terms energy: -138.110789 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -533.511763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.511763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.074769 (E_RNA) where: Base-Base interactions energy: -388.700 where: short stacking energy: -148.607 Base-Backbone interact. energy: 2.505 local terms energy: -148.880531 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -506.981359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.981359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.570174 (E_RNA) where: Base-Base interactions energy: -374.209 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.325 local terms energy: -137.036712 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 4.589 (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: 98 Temperature: 1.250000 Total energy: -443.656707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.656707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.883273 (E_RNA) where: Base-Base interactions energy: -336.562 where: short stacking energy: -120.327 Base-Backbone interact. energy: 1.076 local terms energy: -111.397931 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -448.642510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.642510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.959737 (E_RNA) where: Base-Base interactions energy: -328.625 where: short stacking energy: -120.883 Base-Backbone interact. energy: -0.396 local terms energy: -130.938575 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 11.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -384.234429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.234429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.839022 (E_RNA) where: Base-Base interactions energy: -281.428 where: short stacking energy: -94.355 Base-Backbone interact. energy: -0.645 local terms energy: -111.766470 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 9.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -606.544772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.544772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.783104 (E_RNA) where: Base-Base interactions energy: -445.330 where: short stacking energy: -173.934 Base-Backbone interact. energy: -0.001 local terms energy: -161.452685 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -591.345489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.345489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.436829 (E_RNA) where: Base-Base interactions energy: -432.243 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.001 local terms energy: -159.274614 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -593.126187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.126187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.356483 (E_RNA) where: Base-Base interactions energy: -425.119 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.310 local terms energy: -167.927494 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -573.753281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.753281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.190588 (E_RNA) where: Base-Base interactions energy: -416.422 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.001 local terms energy: -157.768326 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -47.256 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: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -536.216839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.216839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.847992 (E_RNA) where: Base-Base interactions energy: -391.255 where: short stacking energy: -140.633 Base-Backbone interact. energy: -0.496 local terms energy: -145.097543 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -516.941840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.941840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.492361 (E_RNA) where: Base-Base interactions energy: -391.798 where: short stacking energy: -150.066 Base-Backbone interact. energy: -1.021 local terms energy: -130.673173 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -484.394511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.394511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.176625 (E_RNA) where: Base-Base interactions energy: -370.703 where: short stacking energy: -125.631 Base-Backbone interact. energy: -0.446 local terms energy: -117.028119 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -460.572224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.572224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.944033 (E_RNA) where: Base-Base interactions energy: -334.007 where: short stacking energy: -120.730 Base-Backbone interact. energy: -0.160 local terms energy: -130.777245 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 4.372 (S_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: 99 Temperature: 1.300000 Total energy: -411.865175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.865175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.383292 (E_RNA) where: Base-Base interactions energy: -312.761 where: short stacking energy: -111.924 Base-Backbone interact. energy: 0.711 local terms energy: -103.333086 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -4.423 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -411.372075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.372075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.308848 (E_RNA) where: Base-Base interactions energy: -309.968 where: short stacking energy: -101.492 Base-Backbone interact. energy: 0.225 local terms energy: -112.566395 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 10.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -600.220290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.220290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.375190 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.001 local terms energy: -162.346199 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -592.133319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.133319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.408165 (E_RNA) where: Base-Base interactions energy: -430.440 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.156 local terms energy: -161.812419 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.213 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: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -594.445678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.445678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.586964 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.001 local terms energy: -165.019761 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -50.729 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: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -593.244122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.244122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.541188 (E_RNA) where: Base-Base interactions energy: -439.751 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.001 local terms energy: -153.789561 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -50.465 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: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -528.142022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.142022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.512220 (E_RNA) where: Base-Base interactions energy: -398.234 where: short stacking energy: -146.369 Base-Backbone interact. energy: 2.153 local terms energy: -132.431519 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -521.986092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.986092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.305946 (E_RNA) where: Base-Base interactions energy: -392.122 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.374 local terms energy: -129.809429 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -491.052001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.052001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.694263 (E_RNA) where: Base-Base interactions energy: -364.407 where: short stacking energy: -132.071 Base-Backbone interact. energy: -0.449 local terms energy: -130.477922 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -454.763369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.763369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.962437 (E_RNA) where: Base-Base interactions energy: -342.796 where: short stacking energy: -122.381 Base-Backbone interact. energy: -0.031 local terms energy: -116.135770 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -405.940340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.940340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.840372 (E_RNA) where: Base-Base interactions energy: -312.052 where: short stacking energy: -118.110 Base-Backbone interact. energy: 0.815 local terms energy: -99.603433 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -30.521 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: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -389.057682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.057682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.479221 (E_RNA) where: Base-Base interactions energy: -297.828 where: short stacking energy: -102.040 Base-Backbone interact. energy: 2.517 local terms energy: -100.168353 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -595.358355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.358355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.502797 (E_RNA) where: Base-Base interactions energy: -429.002 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.280 local terms energy: -166.307088 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -591.865913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.865913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.303520 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.240 local terms energy: -165.286776 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -584.693678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.693678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.618682 (E_RNA) where: Base-Base interactions energy: -420.131 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.203 local terms energy: -165.285366 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -576.310869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.310869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.591824 (E_RNA) where: Base-Base interactions energy: -425.883 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.240 local terms energy: -150.468476 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -48.099 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -533.128795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.128795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.762697 (E_RNA) where: Base-Base interactions energy: -394.255 where: short stacking energy: -147.646 Base-Backbone interact. energy: -0.371 local terms energy: -139.136390 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -39.402 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: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -493.221744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.221744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.514102 (E_RNA) where: Base-Base interactions energy: -370.619 where: short stacking energy: -134.455 Base-Backbone interact. energy: -0.795 local terms energy: -126.100050 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 4.292 (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: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -511.935458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.935458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.725742 (E_RNA) where: Base-Base interactions energy: -382.723 where: short stacking energy: -145.139 Base-Backbone interact. energy: 1.075 local terms energy: -133.012291 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -456.690657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.690657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.214829 (E_RNA) where: Base-Base interactions energy: -336.171 where: short stacking energy: -124.176 Base-Backbone interact. energy: -0.974 local terms energy: -123.070500 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 3.524 (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: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -441.683052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.683052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.881910 (E_RNA) where: Base-Base interactions energy: -334.129 where: short stacking energy: -114.532 Base-Backbone interact. energy: 0.676 local terms energy: -112.429225 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -384.637381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.637381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.417373 (E_RNA) where: Base-Base interactions energy: -282.033 where: short stacking energy: -103.487 Base-Backbone interact. energy: 1.793 local terms energy: -110.177018 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -607.357042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.357042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.598054 (E_RNA) where: Base-Base interactions energy: -434.269 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.009 local terms energy: -173.320135 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -597.796638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.796638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.989094 (E_RNA) where: Base-Base interactions energy: -436.057 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.000 local terms energy: -161.931445 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -578.997397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.997397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824333 (E_RNA) where: Base-Base interactions energy: -426.334 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.006 local terms energy: -153.484550 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -589.531319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.531319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.011995 (E_RNA) where: Base-Base interactions energy: -433.093 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.123 local terms energy: -156.796480 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -542.392365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.392365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.923275 (E_RNA) where: Base-Base interactions energy: -397.563 where: short stacking energy: -144.129 Base-Backbone interact. energy: -0.846 local terms energy: -144.514428 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -43.692 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: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -506.336372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.336372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.664574 (E_RNA) where: Base-Base interactions energy: -379.516 where: short stacking energy: -136.375 Base-Backbone interact. energy: -0.588 local terms energy: -132.308371 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -514.003329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.003329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.868740 (E_RNA) where: Base-Base interactions energy: -381.037 where: short stacking energy: -139.887 Base-Backbone interact. energy: 1.061 local terms energy: -136.980178 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -436.159572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.159572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.910067 (E_RNA) where: Base-Base interactions energy: -342.430 where: short stacking energy: -123.334 Base-Backbone interact. energy: 1.473 local terms energy: -99.953016 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -442.239135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.239135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.204461 (E_RNA) where: Base-Base interactions energy: -329.283 where: short stacking energy: -118.224 Base-Backbone interact. energy: 4.220 local terms energy: -121.141281 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -355.887804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.887804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.735938 (E_RNA) where: Base-Base interactions energy: -269.482 where: short stacking energy: -95.934 Base-Backbone interact. energy: 1.857 local terms energy: -96.110626 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 7.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -595.985256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.985256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.115580 (E_RNA) where: Base-Base interactions energy: -434.261 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.001 local terms energy: -161.853638 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.234 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -589.440073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.440073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.063750 (E_RNA) where: Base-Base interactions energy: -432.262 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.000 local terms energy: -157.801152 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -46.249 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: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -592.920253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.920253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.725255 (E_RNA) where: Base-Base interactions energy: -427.198 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.001 local terms energy: -166.525831 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -48.851 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: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -587.670303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.670303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.912642 (E_RNA) where: Base-Base interactions energy: -437.207 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.016 local terms energy: -150.689481 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -536.230033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.230033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.810582 (E_RNA) where: Base-Base interactions energy: -398.673 where: short stacking energy: -148.602 Base-Backbone interact. energy: -1.064 local terms energy: -140.073706 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 3.581 (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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -517.740937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.740937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.544537 (E_RNA) where: Base-Base interactions energy: -381.588 where: short stacking energy: -150.093 Base-Backbone interact. energy: 8.855 local terms energy: -146.810863 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -506.398731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.398731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.247679 (E_RNA) where: Base-Base interactions energy: -383.166 where: short stacking energy: -139.751 Base-Backbone interact. energy: -0.145 local terms energy: -129.348847 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -453.441653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.441653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.725520 (E_RNA) where: Base-Base interactions energy: -341.345 where: short stacking energy: -128.164 Base-Backbone interact. energy: 0.032 local terms energy: -116.411899 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -447.651382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.651382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.961459 (E_RNA) where: Base-Base interactions energy: -333.796 where: short stacking energy: -122.432 Base-Backbone interact. energy: -0.042 local terms energy: -120.122717 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -360.171780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.171780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.186898 (E_RNA) where: Base-Base interactions energy: -293.223 where: short stacking energy: -87.563 Base-Backbone interact. energy: 3.031 local terms energy: -78.995290 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -9.856 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -593.270600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.270600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.457661 (E_RNA) where: Base-Base interactions energy: -429.916 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.008 local terms energy: -164.533704 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -589.627218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.627218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.682536 (E_RNA) where: Base-Base interactions energy: -434.586 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.002 local terms energy: -155.094405 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -48.483 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: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -590.491975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.491975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.892165 (E_RNA) where: Base-Base interactions energy: -433.168 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.289 local terms energy: -157.435123 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -581.416838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.416838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.921081 (E_RNA) where: Base-Base interactions energy: -431.503 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.003 local terms energy: -150.414998 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -49.931 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: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -534.366596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.366596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.828544 (E_RNA) where: Base-Base interactions energy: -388.691 where: short stacking energy: -146.662 Base-Backbone interact. energy: 2.806 local terms energy: -148.943298 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -38.781 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: 104 Temperature: 1.150000 Total energy: -513.685651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.685651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.814380 (E_RNA) where: Base-Base interactions energy: -382.792 where: short stacking energy: -142.619 Base-Backbone interact. energy: 0.534 local terms energy: -137.556069 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -491.800445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.800445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.976434 (E_RNA) where: Base-Base interactions energy: -376.452 where: short stacking energy: -131.379 Base-Backbone interact. energy: -0.388 local terms energy: -117.983060 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -447.357827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.357827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.930297 (E_RNA) where: Base-Base interactions energy: -335.498 where: short stacking energy: -127.065 Base-Backbone interact. energy: -0.249 local terms energy: -123.183937 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 11.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -430.078206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.078206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.629260 (E_RNA) where: Base-Base interactions energy: -329.460 where: short stacking energy: -113.830 Base-Backbone interact. energy: -1.069 local terms energy: -103.100415 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -31.727 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: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -342.760789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.760789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.072929 (E_RNA) where: Base-Base interactions energy: -254.533 where: short stacking energy: -88.627 Base-Backbone interact. energy: 6.976 local terms energy: -100.515630 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -592.565349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.565349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.872421 (E_RNA) where: Base-Base interactions energy: -437.877 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.004 local terms energy: -154.990598 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -599.251283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.251283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.910154 (E_RNA) where: Base-Base interactions energy: -434.609 where: short stacking energy: -174.015 Base-Backbone interact. energy: 0.952 local terms energy: -166.253054 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -48.757 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: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -590.491482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.491482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.739226 (E_RNA) where: Base-Base interactions energy: -424.640 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.122 local terms energy: -165.976644 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -50.432 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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -586.985358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.985358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.231981 (E_RNA) where: Base-Base interactions energy: -428.297 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.240 local terms energy: -158.694793 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -46.979 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: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -535.567892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.567892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.954868 (E_RNA) where: Base-Base interactions energy: -386.201 where: short stacking energy: -140.936 Base-Backbone interact. energy: 0.020 local terms energy: -149.774473 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -44.273 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: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -516.605437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.605437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.564378 (E_RNA) where: Base-Base interactions energy: -379.826 where: short stacking energy: -135.399 Base-Backbone interact. energy: -0.720 local terms energy: -137.018022 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -503.212289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.212289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.803569 (E_RNA) where: Base-Base interactions energy: -363.915 where: short stacking energy: -138.361 Base-Backbone interact. energy: -0.354 local terms energy: -141.534963 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -452.336585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.336585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.501506 (E_RNA) where: Base-Base interactions energy: -333.145 where: short stacking energy: -125.241 Base-Backbone interact. energy: -0.967 local terms energy: -123.389650 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -440.424562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.424562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.917657 (E_RNA) where: Base-Base interactions energy: -334.637 where: short stacking energy: -116.219 Base-Backbone interact. energy: 0.384 local terms energy: -109.663916 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -333.124942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.124942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.009805 (E_RNA) where: Base-Base interactions energy: -252.185 where: short stacking energy: -82.834 Base-Backbone interact. energy: -0.286 local terms energy: -92.539097 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: 11.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -602.525661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.525661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.718954 (E_RNA) where: Base-Base interactions energy: -433.550 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.575 local terms energy: -168.593675 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -590.520145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.520145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.840274 (E_RNA) where: Base-Base interactions energy: -431.441 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.001 local terms energy: -159.397779 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -47.975 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: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -591.417165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.417165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.711883 (E_RNA) where: Base-Base interactions energy: -428.849 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.001 local terms energy: -164.385973 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -586.259073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.259073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.812738 (E_RNA) where: Base-Base interactions energy: -421.959 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.006 local terms energy: -164.847924 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -520.445545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.445545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.582430 (E_RNA) where: Base-Base interactions energy: -382.723 where: short stacking energy: -139.152 Base-Backbone interact. energy: -0.538 local terms energy: -141.412457 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 3.137 (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: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -542.748139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.748139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.847888 (E_RNA) where: Base-Base interactions energy: -398.560 where: short stacking energy: -155.853 Base-Backbone interact. energy: -0.877 local terms energy: -144.410732 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -43.233 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: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -471.267304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.267304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.857783 (E_RNA) where: Base-Base interactions energy: -335.437 where: short stacking energy: -123.178 Base-Backbone interact. energy: -0.029 local terms energy: -140.392204 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -486.310527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.310527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.556340 (E_RNA) where: Base-Base interactions energy: -354.716 where: short stacking energy: -128.043 Base-Backbone interact. energy: -0.353 local terms energy: -132.487531 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -430.374276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.374276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.480258 (E_RNA) where: Base-Base interactions energy: -307.333 where: short stacking energy: -111.372 Base-Backbone interact. energy: 1.337 local terms energy: -129.483477 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -364.776040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.776040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.611006 (E_RNA) where: Base-Base interactions energy: -273.959 where: short stacking energy: -95.942 Base-Backbone interact. energy: 0.699 local terms energy: -103.351630 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 11.835 (S_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: 107 Temperature: 0.900000 Total energy: -606.567033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.567033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.721290 (E_RNA) where: Base-Base interactions energy: -435.807 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.000 local terms energy: -170.914005 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -51.260 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: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -593.445581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.445581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714949 (E_RNA) where: Base-Base interactions energy: -438.429 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.002 local terms energy: -155.284571 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.449 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: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -592.322578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.322578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.419574 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.005 local terms energy: -164.686592 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -580.247079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.247079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.483844 (E_RNA) where: Base-Base interactions energy: -436.655 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.003 local terms energy: -143.825037 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -504.122649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.122649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.980343 (E_RNA) where: Base-Base interactions energy: -385.301 where: short stacking energy: -141.901 Base-Backbone interact. energy: -0.597 local terms energy: -120.082427 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 1.858 (S_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: 107 Temperature: 1.150000 Total energy: -526.875890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.875890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.811793 (E_RNA) where: Base-Base interactions energy: -390.742 where: short stacking energy: -147.835 Base-Backbone interact. energy: -0.297 local terms energy: -138.772428 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -473.945724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.945724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.527697 (E_RNA) where: Base-Base interactions energy: -344.091 where: short stacking energy: -124.138 Base-Backbone interact. energy: -0.696 local terms energy: -132.250518 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -482.765260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.765260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.572057 (E_RNA) where: Base-Base interactions energy: -358.549 where: short stacking energy: -131.960 Base-Backbone interact. energy: 1.322 local terms energy: -126.629145 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -441.869854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.869854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.106863 (E_RNA) where: Base-Base interactions energy: -326.605 where: short stacking energy: -117.035 Base-Backbone interact. energy: -0.864 local terms energy: -123.637890 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 9.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -325.285305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.285305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.560145 (E_RNA) where: Base-Base interactions energy: -227.442 where: short stacking energy: -78.435 Base-Backbone interact. energy: 3.346 local terms energy: -112.464076 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 11.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -597.236914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.236914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.903968 (E_RNA) where: Base-Base interactions energy: -436.736 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.222 local terms energy: -160.945795 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -48.748 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: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -595.345423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.345423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.596655 (E_RNA) where: Base-Base interactions energy: -435.415 where: short stacking energy: -173.029 Base-Backbone interact. energy: -0.000 local terms energy: -160.181145 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -593.129401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.129401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.210128 (E_RNA) where: Base-Base interactions energy: -424.694 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.014 local terms energy: -168.501747 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -584.510542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.510542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.697288 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.042 local terms energy: -161.402227 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -540.006436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.006436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.726049 (E_RNA) where: Base-Base interactions energy: -400.942 where: short stacking energy: -144.595 Base-Backbone interact. energy: -0.105 local terms energy: -140.679006 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -503.713885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.713885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.760239 (E_RNA) where: Base-Base interactions energy: -370.381 where: short stacking energy: -139.455 Base-Backbone interact. energy: -0.004 local terms energy: -136.460540 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -506.709841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.709841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.082846 (E_RNA) where: Base-Base interactions energy: -373.358 where: short stacking energy: -141.109 Base-Backbone interact. energy: 2.584 local terms energy: -140.219274 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -454.235564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.235564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.988364 (E_RNA) where: Base-Base interactions energy: -344.075 where: short stacking energy: -127.360 Base-Backbone interact. energy: -1.565 local terms energy: -114.347634 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 5.753 (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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -442.800150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.800150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.063545 (E_RNA) where: Base-Base interactions energy: -332.711 where: short stacking energy: -123.673 Base-Backbone interact. energy: -0.485 local terms energy: -113.867625 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -411.459447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.459447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.983628 (E_RNA) where: Base-Base interactions energy: -309.752 where: short stacking energy: -109.264 Base-Backbone interact. energy: -0.570 local terms energy: -111.662317 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 10.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -592.405067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.405067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.911216 (E_RNA) where: Base-Base interactions energy: -438.469 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.032 local terms energy: -154.409964 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -600.106690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.106690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.270087 (E_RNA) where: Base-Base interactions energy: -433.827 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.041 local terms energy: -166.401908 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -588.257870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.257870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.402986 (E_RNA) where: Base-Base interactions energy: -426.841 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.001 local terms energy: -161.560908 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -49.664 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: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -581.931201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.931201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.619903 (E_RNA) where: Base-Base interactions energy: -423.632 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.004 local terms energy: -158.984047 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -48.422 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: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -528.492427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.492427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.326442 (E_RNA) where: Base-Base interactions energy: -401.168 where: short stacking energy: -146.126 Base-Backbone interact. energy: 2.376 local terms energy: -130.533716 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -507.464517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.464517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.108044 (E_RNA) where: Base-Base interactions energy: -373.117 where: short stacking energy: -138.769 Base-Backbone interact. energy: -1.095 local terms energy: -136.895819 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 3.644 (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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -517.743106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.743106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.394327 (E_RNA) where: Base-Base interactions energy: -387.246 where: short stacking energy: -143.606 Base-Backbone interact. energy: 2.012 local terms energy: -135.857099 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -469.167456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.167456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.837803 (E_RNA) where: Base-Base interactions energy: -353.783 where: short stacking energy: -117.360 Base-Backbone interact. energy: -0.597 local terms energy: -117.457719 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -450.619371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.619371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.431692 (E_RNA) where: Base-Base interactions energy: -332.428 where: short stacking energy: -122.129 Base-Backbone interact. energy: -0.344 local terms energy: -124.659956 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 6.812 (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: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -394.471277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.471277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.855649 (E_RNA) where: Base-Base interactions energy: -304.901 where: short stacking energy: -101.096 Base-Backbone interact. energy: 1.436 local terms energy: -96.391184 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -599.094212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.094212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.306446 (E_RNA) where: Base-Base interactions energy: -434.456 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.002 local terms energy: -164.849315 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -49.535 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: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -591.536694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.536694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.074018 (E_RNA) where: Base-Base interactions energy: -431.012 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.323 local terms energy: -160.739809 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -588.617619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.617619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.056973 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.863 local terms energy: -168.221435 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -578.657760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.657760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.933562 (E_RNA) where: Base-Base interactions energy: -424.824 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.001 local terms energy: -154.108311 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -47.927 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: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -527.531423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.531423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.500140 (E_RNA) where: Base-Base interactions energy: -402.321 where: short stacking energy: -148.173 Base-Backbone interact. energy: 1.420 local terms energy: -129.599327 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -525.260788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.260788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.798651 (E_RNA) where: Base-Base interactions energy: -384.644 where: short stacking energy: -140.803 Base-Backbone interact. energy: -0.187 local terms energy: -140.967700 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -41.884 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: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -503.588507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.588507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.532967 (E_RNA) where: Base-Base interactions energy: -380.513 where: short stacking energy: -136.842 Base-Backbone interact. energy: 0.541 local terms energy: -124.560761 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -37.304 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: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -454.627506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.627506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.821546 (E_RNA) where: Base-Base interactions energy: -343.064 where: short stacking energy: -125.639 Base-Backbone interact. energy: -0.034 local terms energy: -120.724060 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -435.757506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.757506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.580236 (E_RNA) where: Base-Base interactions energy: -341.730 where: short stacking energy: -126.725 Base-Backbone interact. energy: 0.085 local terms energy: -99.935279 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -408.601377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.601377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.354754 (E_RNA) where: Base-Base interactions energy: -294.709 where: short stacking energy: -97.469 Base-Backbone interact. energy: 0.800 local terms energy: -117.445635 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -603.064796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.064796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.611122 (E_RNA) where: Base-Base interactions energy: -442.563 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.001 local terms energy: -161.047005 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -50.696 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: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -592.548663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.548663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.932125 (E_RNA) where: Base-Base interactions energy: -429.820 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.280 local terms energy: -162.832417 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -586.683782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.683782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.355489 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.002 local terms energy: -158.820071 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -576.083539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.083539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.637747 (E_RNA) where: Base-Base interactions energy: -417.883 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.039 local terms energy: -158.716151 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -524.628938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.628938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.278399 (E_RNA) where: Base-Base interactions energy: -392.093 where: short stacking energy: -146.368 Base-Backbone interact. energy: 0.073 local terms energy: -136.258744 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -527.221012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.221012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.583917 (E_RNA) where: Base-Base interactions energy: -393.801 where: short stacking energy: -148.255 Base-Backbone interact. energy: 2.811 local terms energy: -138.824028 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -523.097432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.097432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.215840 (E_RNA) where: Base-Base interactions energy: -376.739 where: short stacking energy: -139.270 Base-Backbone interact. energy: -0.928 local terms energy: -146.548894 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -469.076128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.076128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.144727 (E_RNA) where: Base-Base interactions energy: -353.321 where: short stacking energy: -134.834 Base-Backbone interact. energy: -0.328 local terms energy: -119.496236 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -444.955348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.955348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.275830 (E_RNA) where: Base-Base interactions energy: -319.653 where: short stacking energy: -117.108 Base-Backbone interact. energy: -0.362 local terms energy: -131.261497 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -374.399132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.399132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.527971 (E_RNA) where: Base-Base interactions energy: -275.389 where: short stacking energy: -103.006 Base-Backbone interact. energy: -1.238 local terms energy: -106.900473 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 9.129 (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: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -607.405505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.405505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.586474 (E_RNA) where: Base-Base interactions energy: -441.073 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.041 local terms energy: -166.472187 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -51.794 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: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -593.410359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.410359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.875405 (E_RNA) where: Base-Base interactions energy: -428.695 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.000 local terms energy: -165.180386 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -49.619 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: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -590.086869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.086869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.322329 (E_RNA) where: Base-Base interactions energy: -430.986 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.292 local terms energy: -159.044256 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -589.267063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.267063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.545692 (E_RNA) where: Base-Base interactions energy: -436.946 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.002 local terms energy: -152.597566 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -518.544489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.544489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.493096 (E_RNA) where: Base-Base interactions energy: -389.365 where: short stacking energy: -143.165 Base-Backbone interact. energy: -0.467 local terms energy: -132.229846 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -511.482948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.482948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.310074 (E_RNA) where: Base-Base interactions energy: -386.798 where: short stacking energy: -141.629 Base-Backbone interact. energy: 2.743 local terms energy: -128.277247 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.827 (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: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -462.490747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.490747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.840549 (E_RNA) where: Base-Base interactions energy: -343.075 where: short stacking energy: -119.922 Base-Backbone interact. energy: -0.913 local terms energy: -121.852882 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 3.350 (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: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -516.658365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.658365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.343173 (E_RNA) where: Base-Base interactions energy: -382.079 where: short stacking energy: -145.305 Base-Backbone interact. energy: 0.341 local terms energy: -136.605122 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -363.691640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.691640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.023860 (E_RNA) where: Base-Base interactions energy: -278.683 where: short stacking energy: -86.646 Base-Backbone interact. energy: -0.498 local terms energy: -95.843165 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 11.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -457.754794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.754794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.151758 (E_RNA) where: Base-Base interactions energy: -334.460 where: short stacking energy: -125.436 Base-Backbone interact. energy: 2.395 local terms energy: -131.086633 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -610.207126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.207126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.461577 (E_RNA) where: Base-Base interactions energy: -442.746 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.005 local terms energy: -167.711402 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -50.904 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: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -592.822498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.822498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.976633 (E_RNA) where: Base-Base interactions energy: -431.320 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.168 local terms energy: -161.488554 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -50.128 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: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -593.482227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.482227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.529296 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.015 local terms energy: -162.714882 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.860 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: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -589.948115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.948115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.302284 (E_RNA) where: Base-Base interactions energy: -436.013 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.001 local terms energy: -154.288505 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -49.438 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: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -521.382238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.382238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.600448 (E_RNA) where: Base-Base interactions energy: -383.149 where: short stacking energy: -139.050 Base-Backbone interact. energy: 0.757 local terms energy: -143.157748 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -513.699468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.699468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.510699 (E_RNA) where: Base-Base interactions energy: -392.256 where: short stacking energy: -143.880 Base-Backbone interact. energy: 1.352 local terms energy: -125.606322 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 2.811 (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: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -480.495697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.495697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.615044 (E_RNA) where: Base-Base interactions energy: -354.175 where: short stacking energy: -122.499 Base-Backbone interact. energy: -0.597 local terms energy: -128.843416 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -518.059837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.059837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.412022 (E_RNA) where: Base-Base interactions energy: -396.955 where: short stacking energy: -141.086 Base-Backbone interact. energy: 1.123 local terms energy: -123.580975 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -384.927815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.927815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.121138 (E_RNA) where: Base-Base interactions energy: -273.710 where: short stacking energy: -87.849 Base-Backbone interact. energy: 5.803 local terms energy: -122.214383 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -476.228332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.228332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.442847 (E_RNA) where: Base-Base interactions energy: -352.007 where: short stacking energy: -128.261 Base-Backbone interact. energy: -0.646 local terms energy: -127.789995 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 4.215 (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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -600.739366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.739366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.035317 (E_RNA) where: Base-Base interactions energy: -429.834 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.041 local terms energy: -171.159808 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -593.135428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.135428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.856899 (E_RNA) where: Base-Base interactions energy: -429.058 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.602 local terms energy: -164.196422 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -47.213 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: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -588.319147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.319147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.476524 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.009 local terms energy: -156.336210 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -49.884 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: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -598.573285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.573285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.170129 (E_RNA) where: Base-Base interactions energy: -435.190 where: short stacking energy: -172.626 Base-Backbone interact. energy: -0.008 local terms energy: -163.972059 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -49.059 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: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -511.388254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.388254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.859797 (E_RNA) where: Base-Base interactions energy: -389.936 where: short stacking energy: -140.477 Base-Backbone interact. energy: 1.307 local terms energy: -124.231091 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -515.262143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.262143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.814535 (E_RNA) where: Base-Base interactions energy: -385.356 where: short stacking energy: -142.721 Base-Backbone interact. energy: -0.026 local terms energy: -132.603247 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -512.529474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.529474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.339129 (E_RNA) where: Base-Base interactions energy: -382.495 where: short stacking energy: -137.898 Base-Backbone interact. energy: -0.169 local terms energy: -130.675473 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -465.918206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.918206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.896260 (E_RNA) where: Base-Base interactions energy: -353.946 where: short stacking energy: -130.281 Base-Backbone interact. energy: -1.595 local terms energy: -113.355140 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -451.173667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.173667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.945437 (E_RNA) where: Base-Base interactions energy: -324.339 where: short stacking energy: -116.825 Base-Backbone interact. energy: -0.027 local terms energy: -132.138198 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -365.271683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.271683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.837836 (E_RNA) where: Base-Base interactions energy: -282.953 where: short stacking energy: -99.273 Base-Backbone interact. energy: 2.202 local terms energy: -90.087383 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -599.455574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.455574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.967240 (E_RNA) where: Base-Base interactions energy: -436.432 where: short stacking energy: -172.892 Base-Backbone interact. energy: -0.157 local terms energy: -163.377746 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -51.956 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: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -597.673352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.673352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.125100 (E_RNA) where: Base-Base interactions energy: -438.981 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.684 local terms energy: -158.459588 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -49.543 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: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -595.350184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.350184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.547220 (E_RNA) where: Base-Base interactions energy: -433.626 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.042 local terms energy: -161.878925 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -580.305168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.305168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.748002 (E_RNA) where: Base-Base interactions energy: -413.766 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.008 local terms energy: -166.973657 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -506.790738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.790738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.796608 (E_RNA) where: Base-Base interactions energy: -369.541 where: short stacking energy: -138.101 Base-Backbone interact. energy: 1.945 local terms energy: -140.200971 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -35.075 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: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -521.864743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.864743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.336649 (E_RNA) where: Base-Base interactions energy: -394.070 where: short stacking energy: -143.947 Base-Backbone interact. energy: -0.580 local terms energy: -127.686456 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -506.091793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.091793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.028123 (E_RNA) where: Base-Base interactions energy: -361.909 where: short stacking energy: -136.658 Base-Backbone interact. energy: -1.515 local terms energy: -145.608460 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -462.554660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.554660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.732274 (E_RNA) where: Base-Base interactions energy: -347.660 where: short stacking energy: -128.864 Base-Backbone interact. energy: -0.338 local terms energy: -120.451243 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 4.178 (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: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -458.017945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.017945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.866723 (E_RNA) where: Base-Base interactions energy: -340.408 where: short stacking energy: -130.726 Base-Backbone interact. energy: 0.207 local terms energy: -122.666049 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 4.849 (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: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -347.535439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.535439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.553152 (E_RNA) where: Base-Base interactions energy: -274.602 where: short stacking energy: -90.363 Base-Backbone interact. energy: 0.840 local terms energy: -81.791027 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -604.182359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.182359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.443443 (E_RNA) where: Base-Base interactions energy: -443.308 where: short stacking energy: -172.343 Base-Backbone interact. energy: -0.002 local terms energy: -161.133391 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -597.660967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.660967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.939655 (E_RNA) where: Base-Base interactions energy: -437.088 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.001 local terms energy: -160.857428 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.279 (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: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -595.337262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.337262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.613151 (E_RNA) where: Base-Base interactions energy: -432.429 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.001 local terms energy: -163.182965 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -51.461 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: 116 Temperature: 1.050000 Total energy: -589.328169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.328169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.888028 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -170.941 Base-Backbone interact. energy: -0.004 local terms energy: -154.353442 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -529.645165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.645165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.329810 (E_RNA) where: Base-Base interactions energy: -396.774 where: short stacking energy: -144.466 Base-Backbone interact. energy: 0.357 local terms energy: -133.912381 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -509.052131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.052131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.463135 (E_RNA) where: Base-Base interactions energy: -379.340 where: short stacking energy: -142.447 Base-Backbone interact. energy: 0.776 local terms energy: -131.899272 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 1.411 (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: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -501.378558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.378558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.485074 (E_RNA) where: Base-Base interactions energy: -364.433 where: short stacking energy: -127.086 Base-Backbone interact. energy: -0.061 local terms energy: -138.991490 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 2.107 (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: 116 Temperature: 1.250000 Total energy: -444.770868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.770868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.690793 (E_RNA) where: Base-Base interactions energy: -344.103 where: short stacking energy: -127.513 Base-Backbone interact. energy: 0.067 local terms energy: -107.654043 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: 6.920 (S_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: 116 Temperature: 1.300000 Total energy: -499.000480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.000480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.862025 (E_RNA) where: Base-Base interactions energy: -371.275 where: short stacking energy: -137.468 Base-Backbone interact. energy: -0.129 local terms energy: -128.458663 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -372.430539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.430539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.010573 (E_RNA) where: Base-Base interactions energy: -273.244 where: short stacking energy: -99.319 Base-Backbone interact. energy: -0.971 local terms energy: -108.795748 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 10.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -595.141480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.141480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.281708 (E_RNA) where: Base-Base interactions energy: -440.881 where: short stacking energy: -171.441 Base-Backbone interact. energy: -0.011 local terms energy: -154.389455 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -50.161 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: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -597.486546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.486546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.685272 (E_RNA) where: Base-Base interactions energy: -435.867 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.239 local terms energy: -161.579908 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -48.172 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: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -590.420737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.420737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.899503 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.361 local terms energy: -173.586403 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -50.913 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: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -529.407262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.407262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.666686 (E_RNA) where: Base-Base interactions energy: -393.236 where: short stacking energy: -143.400 Base-Backbone interact. energy: 0.220 local terms energy: -138.650046 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -579.476273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.476273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.640868 (E_RNA) where: Base-Base interactions energy: -425.732 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.001 local terms energy: -153.908430 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -512.910022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.910022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.258513 (E_RNA) where: Base-Base interactions energy: -385.035 where: short stacking energy: -141.258 Base-Backbone interact. energy: -0.689 local terms energy: -128.534981 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -511.519078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.519078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.254450 (E_RNA) where: Base-Base interactions energy: -375.073 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.154 local terms energy: -139.027494 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -488.733443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.733443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.071950 (E_RNA) where: Base-Base interactions energy: -363.875 where: short stacking energy: -132.611 Base-Backbone interact. energy: -0.575 local terms energy: -125.621395 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -463.947864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.947864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.556377 (E_RNA) where: Base-Base interactions energy: -343.724 where: short stacking energy: -127.856 Base-Backbone interact. energy: -0.090 local terms energy: -122.742842 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -378.968247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.968247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.652349 (E_RNA) where: Base-Base interactions energy: -290.602 where: short stacking energy: -110.718 Base-Backbone interact. energy: -1.409 local terms energy: -107.641079 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 20.684 (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: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -608.474742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.474742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.614644 (E_RNA) where: Base-Base interactions energy: -441.923 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.007 local terms energy: -167.629701 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.140 (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: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -597.100960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.100960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.298325 (E_RNA) where: Base-Base interactions energy: -435.500 where: short stacking energy: -175.237 Base-Backbone interact. energy: -0.000 local terms energy: -161.797808 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -50.427 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: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -588.036714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.036714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.248219 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.123 local terms energy: -154.540900 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -547.032419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.032419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.572581 (E_RNA) where: Base-Base interactions energy: -413.827 where: short stacking energy: -155.417 Base-Backbone interact. energy: 1.944 local terms energy: -135.689468 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -577.094317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.094317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.448710 (E_RNA) where: Base-Base interactions energy: -428.998 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.208 local terms energy: -148.242693 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -49.166 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: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -492.990981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.990981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.550985 (E_RNA) where: Base-Base interactions energy: -370.732 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.130 local terms energy: -127.689123 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -511.497179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.497179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.270124 (E_RNA) where: Base-Base interactions energy: -378.084 where: short stacking energy: -137.104 Base-Backbone interact. energy: 0.392 local terms energy: -134.578372 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -500.655321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.655321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.434769 (E_RNA) where: Base-Base interactions energy: -371.803 where: short stacking energy: -135.173 Base-Backbone interact. energy: 0.110 local terms energy: -132.009166 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -468.974320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.974320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.683803 (E_RNA) where: Base-Base interactions energy: -349.522 where: short stacking energy: -127.170 Base-Backbone interact. energy: -0.451 local terms energy: -120.710640 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -33.825 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: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -461.767253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.767253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.091891 (E_RNA) where: Base-Base interactions energy: -348.150 where: short stacking energy: -128.514 Base-Backbone interact. energy: 2.521 local terms energy: -118.463770 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 2.325 (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: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -602.253658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.253658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.562982 (E_RNA) where: Base-Base interactions energy: -435.542 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.239 local terms energy: -166.781629 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -598.227954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.227954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.364611 (E_RNA) where: Base-Base interactions energy: -436.863 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.001 local terms energy: -161.500348 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -50.517 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: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -588.935942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.935942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.268884 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.240 local terms energy: -158.487215 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -587.588750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.588750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.011243 (E_RNA) where: Base-Base interactions energy: -432.902 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.000 local terms energy: -155.109087 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -536.988320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.988320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.503103 (E_RNA) where: Base-Base interactions energy: -400.549 where: short stacking energy: -153.469 Base-Backbone interact. energy: 0.873 local terms energy: -137.827529 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -497.084946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.084946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.920887 (E_RNA) where: Base-Base interactions energy: -372.917 where: short stacking energy: -130.453 Base-Backbone interact. energy: -0.025 local terms energy: -125.978755 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 1.836 (S_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: 119 Temperature: 1.200000 Total energy: -501.642488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.642488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.116200 (E_RNA) where: Base-Base interactions energy: -370.436 where: short stacking energy: -134.785 Base-Backbone interact. energy: -0.088 local terms energy: -132.592455 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -483.218352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.218352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.803869 (E_RNA) where: Base-Base interactions energy: -359.617 where: short stacking energy: -134.200 Base-Backbone interact. energy: 0.070 local terms energy: -126.256351 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 2.586 (S_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: 119 Temperature: 1.300000 Total energy: -499.261603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.261603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.588046 (E_RNA) where: Base-Base interactions energy: -364.760 where: short stacking energy: -135.157 Base-Backbone interact. energy: -0.872 local terms energy: -133.955641 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -477.094272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.094272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.223816 (E_RNA) where: Base-Base interactions energy: -364.546 where: short stacking energy: -142.485 Base-Backbone interact. energy: 1.898 local terms energy: -120.575734 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -599.631800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.631800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.791300 (E_RNA) where: Base-Base interactions energy: -441.813 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.001 local terms energy: -157.977074 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -51.994 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: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -599.052459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.052459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.232736 (E_RNA) where: Base-Base interactions energy: -428.182 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.002 local terms energy: -171.049406 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -51.538 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: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -594.641946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.641946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.911572 (E_RNA) where: Base-Base interactions energy: -433.163 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.001 local terms energy: -161.748032 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -580.632111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.632111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.057555 (E_RNA) where: Base-Base interactions energy: -415.409 where: short stacking energy: -154.625 Base-Backbone interact. energy: -0.019 local terms energy: -165.629139 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -542.160714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.160714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.840555 (E_RNA) where: Base-Base interactions energy: -392.523 where: short stacking energy: -150.791 Base-Backbone interact. energy: 0.907 local terms energy: -151.224869 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -41.197 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: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -511.361613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.361613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.101863 (E_RNA) where: Base-Base interactions energy: -374.417 where: short stacking energy: -133.370 Base-Backbone interact. energy: -0.099 local terms energy: -140.585425 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -36.903 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: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -481.948328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.948328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.365850 (E_RNA) where: Base-Base interactions energy: -360.339 where: short stacking energy: -118.961 Base-Backbone interact. energy: -0.265 local terms energy: -124.762593 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -481.131919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.131919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.829783 (E_RNA) where: Base-Base interactions energy: -358.609 where: short stacking energy: -133.054 Base-Backbone interact. energy: -0.621 local terms energy: -125.599374 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 3.698 (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: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -507.380580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.380580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.852383 (E_RNA) where: Base-Base interactions energy: -369.452 where: short stacking energy: -130.206 Base-Backbone interact. energy: 0.485 local terms energy: -138.885640 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -471.089609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.089609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.997612 (E_RNA) where: Base-Base interactions energy: -340.231 where: short stacking energy: -125.301 Base-Backbone interact. energy: 0.446 local terms energy: -137.212818 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -602.090252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.090252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.251698 (E_RNA) where: Base-Base interactions energy: -438.750 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.000 local terms energy: -163.705689 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -599.235707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.235707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.754945 (E_RNA) where: Base-Base interactions energy: -433.340 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.012 local terms energy: -166.403051 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -598.190421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.190421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.577795 (E_RNA) where: Base-Base interactions energy: -434.946 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.002 local terms energy: -163.630286 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -584.469870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.469870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.140546 (E_RNA) where: Base-Base interactions energy: -425.937 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.606 local terms energy: -158.597300 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -541.912979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.912979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.197066 (E_RNA) where: Base-Base interactions energy: -399.253 where: short stacking energy: -146.281 Base-Backbone interact. energy: 0.181 local terms energy: -143.124919 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -500.439995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.439995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.823088 (E_RNA) where: Base-Base interactions energy: -372.243 where: short stacking energy: -140.965 Base-Backbone interact. energy: 4.186 local terms energy: -134.766293 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -491.483556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.483556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.678945 (E_RNA) where: Base-Base interactions energy: -357.303 where: short stacking energy: -139.014 Base-Backbone interact. energy: -1.218 local terms energy: -136.157905 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -37.841 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: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -503.303052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.303052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.838005 (E_RNA) where: Base-Base interactions energy: -371.709 where: short stacking energy: -146.643 Base-Backbone interact. energy: -0.468 local terms energy: -133.173161 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -470.978521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.978521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.538832 (E_RNA) where: Base-Base interactions energy: -334.738 where: short stacking energy: -125.836 Base-Backbone interact. energy: 0.473 local terms energy: -140.273339 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -36.818 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: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -473.468542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.468542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.905103 (E_RNA) where: Base-Base interactions energy: -346.188 where: short stacking energy: -135.197 Base-Backbone interact. energy: -0.210 local terms energy: -130.506673 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -599.134867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.134867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.312320 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.001 local terms energy: -165.088882 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -50.194 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: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -592.405541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.405541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.691752 (E_RNA) where: Base-Base interactions energy: -438.590 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.001 local terms energy: -154.101103 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -588.211723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.211723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.558246 (E_RNA) where: Base-Base interactions energy: -426.210 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.001 local terms energy: -162.347667 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -48.218 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: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -584.585868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.118387 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.246 local terms energy: -149.121561 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -49.910 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: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -548.048727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.048727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.599572 (E_RNA) where: Base-Base interactions energy: -407.649 where: short stacking energy: -152.323 Base-Backbone interact. energy: 3.305 local terms energy: -144.256110 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -515.938099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.938099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.551109 (E_RNA) where: Base-Base interactions energy: -371.938 where: short stacking energy: -130.072 Base-Backbone interact. energy: -0.134 local terms energy: -145.478710 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -516.048149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.048149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.095936 (E_RNA) where: Base-Base interactions energy: -379.115 where: short stacking energy: -141.238 Base-Backbone interact. energy: -0.586 local terms energy: -137.394571 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -496.394422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.394422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.685715 (E_RNA) where: Base-Base interactions energy: -368.984 where: short stacking energy: -138.022 Base-Backbone interact. energy: -0.230 local terms energy: -129.472118 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -36.586 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: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -492.220073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.220073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.292886 (E_RNA) where: Base-Base interactions energy: -362.129 where: short stacking energy: -139.700 Base-Backbone interact. energy: -0.729 local terms energy: -131.434771 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 2.073 (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: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -481.544724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.544724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.982859 (E_RNA) where: Base-Base interactions energy: -351.844 where: short stacking energy: -130.613 Base-Backbone interact. energy: -0.266 local terms energy: -135.872285 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -594.640303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.640303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.858221 (E_RNA) where: Base-Base interactions energy: -432.073 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.000 local terms energy: -162.784540 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -49.599 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: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -589.632550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.632550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.827120 (E_RNA) where: Base-Base interactions energy: -434.191 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.001 local terms energy: -155.635316 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -50.232 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -585.385165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.385165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.652179 (E_RNA) where: Base-Base interactions energy: -431.489 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.002 local terms energy: -154.160923 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -50.105 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: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -548.989937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.989937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.166648 (E_RNA) where: Base-Base interactions energy: -407.230 where: short stacking energy: -146.941 Base-Backbone interact. energy: 0.028 local terms energy: -141.964413 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -571.721814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.721814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.965409 (E_RNA) where: Base-Base interactions energy: -425.433 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.005 local terms energy: -146.528052 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -514.627043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.627043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.400251 (E_RNA) where: Base-Base interactions energy: -384.357 where: short stacking energy: -145.220 Base-Backbone interact. energy: 0.016 local terms energy: -131.059220 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -39.219 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: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -498.828579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.828579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.645315 (E_RNA) where: Base-Base interactions energy: -372.783 where: short stacking energy: -136.638 Base-Backbone interact. energy: -0.828 local terms energy: -127.034016 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -503.756426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.756426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.286056 (E_RNA) where: Base-Base interactions energy: -369.406 where: short stacking energy: -136.940 Base-Backbone interact. energy: -0.733 local terms energy: -134.147175 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -477.261353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.261353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.798170 (E_RNA) where: Base-Base interactions energy: -357.038 where: short stacking energy: -140.467 Base-Backbone interact. energy: -0.107 local terms energy: -125.652764 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -449.318827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.318827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.001711 (E_RNA) where: Base-Base interactions energy: -325.421 where: short stacking energy: -120.672 Base-Backbone interact. energy: -0.902 local terms energy: -129.678071 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -32.218 Dist. restrs. and SS energy: 6.683 (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: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -601.674125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.674125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.961340 (E_RNA) where: Base-Base interactions energy: -435.846 where: short stacking energy: -170.275 Base-Backbone interact. energy: -0.000 local terms energy: -166.114970 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -590.700880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.700880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.098641 (E_RNA) where: Base-Base interactions energy: -432.938 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.047 local terms energy: -158.114022 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -51.831 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: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -585.489419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.489419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.740201 (E_RNA) where: Base-Base interactions energy: -423.378 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.043 local terms energy: -162.319330 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -52.860 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: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -548.881815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.881815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.413490 (E_RNA) where: Base-Base interactions energy: -407.265 where: short stacking energy: -141.942 Base-Backbone interact. energy: -0.379 local terms energy: -141.770026 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -40.517 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: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -580.563586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.563586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.144192 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.008 local terms energy: -146.499750 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -47.485 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: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -510.244419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.244419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.084946 (E_RNA) where: Base-Base interactions energy: -374.726 where: short stacking energy: -138.964 Base-Backbone interact. energy: -1.076 local terms energy: -139.459933 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -523.451989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.451989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.244063 (E_RNA) where: Base-Base interactions energy: -382.896 where: short stacking energy: -145.191 Base-Backbone interact. energy: 2.744 local terms energy: -144.091967 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -488.726951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.726951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.719942 (E_RNA) where: Base-Base interactions energy: -357.148 where: short stacking energy: -129.999 Base-Backbone interact. energy: 1.256 local terms energy: -134.827071 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -485.868965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.868965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.172754 (E_RNA) where: Base-Base interactions energy: -361.140 where: short stacking energy: -138.852 Base-Backbone interact. energy: -0.731 local terms energy: -128.301234 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -458.488712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.488712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.560972 (E_RNA) where: Base-Base interactions energy: -347.702 where: short stacking energy: -122.321 Base-Backbone interact. energy: 1.946 local terms energy: -115.804678 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 3.072 (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: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -610.413481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.413481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.607305 (E_RNA) where: Base-Base interactions energy: -441.698 where: short stacking energy: -174.717 Base-Backbone interact. energy: -0.000 local terms energy: -168.909229 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -53.145 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -597.931058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.931058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.126665 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.002 local terms energy: -166.067141 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -586.451019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.451019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.193057 (E_RNA) where: Base-Base interactions energy: -429.432 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.000 local terms energy: -157.761081 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -582.328769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.328769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.032843 (E_RNA) where: Base-Base interactions energy: -421.540 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.001 local terms energy: -161.491780 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.750 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: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -527.296637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.296637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.680108 (E_RNA) where: Base-Base interactions energy: -395.361 where: short stacking energy: -147.718 Base-Backbone interact. energy: 1.731 local terms energy: -134.050640 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -41.284 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: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -526.758003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.758003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.405471 (E_RNA) where: Base-Base interactions energy: -392.359 where: short stacking energy: -146.473 Base-Backbone interact. energy: 2.019 local terms energy: -137.065866 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -510.927098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.927098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.422471 (E_RNA) where: Base-Base interactions energy: -377.122 where: short stacking energy: -143.379 Base-Backbone interact. energy: 0.704 local terms energy: -140.656632 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -480.020410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.020410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.571383 (E_RNA) where: Base-Base interactions energy: -356.999 where: short stacking energy: -129.471 Base-Backbone interact. energy: -0.980 local terms energy: -123.592801 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -479.484405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.484405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.042636 (E_RNA) where: Base-Base interactions energy: -362.019 where: short stacking energy: -143.721 Base-Backbone interact. energy: -0.544 local terms energy: -124.479688 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 7.558 (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: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -468.741553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.741553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.864124 (E_RNA) where: Base-Base interactions energy: -342.569 where: short stacking energy: -134.715 Base-Backbone interact. energy: -0.870 local terms energy: -128.425072 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -598.247633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.247633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.285270 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.322 local terms energy: -165.588673 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -594.055872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.055872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.239571 (E_RNA) where: Base-Base interactions energy: -433.805 where: short stacking energy: -170.960 Base-Backbone interact. energy: -0.004 local terms energy: -160.430885 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -50.418 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: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -582.392983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.392983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.698320 (E_RNA) where: Base-Base interactions energy: -422.872 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.289 local terms energy: -159.536683 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -585.248987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.248987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.046287 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.001 local terms energy: -164.300465 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -538.809428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.809428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.086146 (E_RNA) where: Base-Base interactions energy: -398.156 where: short stacking energy: -146.242 Base-Backbone interact. energy: 2.589 local terms energy: -143.518814 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -507.057157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.057157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.833790 (E_RNA) where: Base-Base interactions energy: -374.548 where: short stacking energy: -136.681 Base-Backbone interact. energy: 2.646 local terms energy: -137.932020 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -516.663296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.663296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.400322 (E_RNA) where: Base-Base interactions energy: -380.384 where: short stacking energy: -136.503 Base-Backbone interact. energy: -1.087 local terms energy: -138.154147 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -476.167450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.167450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.499118 (E_RNA) where: Base-Base interactions energy: -359.498 where: short stacking energy: -129.979 Base-Backbone interact. energy: -0.850 local terms energy: -118.151243 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -478.424146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.424146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.100932 (E_RNA) where: Base-Base interactions energy: -357.025 where: short stacking energy: -133.234 Base-Backbone interact. energy: 2.959 local terms energy: -126.035096 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 1.677 (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: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -480.363938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.363938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.102201 (E_RNA) where: Base-Base interactions energy: -356.421 where: short stacking energy: -129.461 Base-Backbone interact. energy: -0.278 local terms energy: -125.403625 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -605.525595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.525595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.042114 (E_RNA) where: Base-Base interactions energy: -437.345 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.002 local terms energy: -168.695662 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -50.331 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: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -589.248814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.248814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.610302 (E_RNA) where: Base-Base interactions energy: -429.417 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.220 local terms energy: -159.972679 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -593.714709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.714709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.112130 (E_RNA) where: Base-Base interactions energy: -432.148 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.239 local terms energy: -161.725508 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.159 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -579.808167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.808167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.050456 (E_RNA) where: Base-Base interactions energy: -424.569 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.001 local terms energy: -155.480850 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -544.092955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.092955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.199057 (E_RNA) where: Base-Base interactions energy: -409.896 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.660 local terms energy: -133.642437 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -39.559 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: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -540.666266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.666266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.946834 (E_RNA) where: Base-Base interactions energy: -393.496 where: short stacking energy: -142.170 Base-Backbone interact. energy: 1.249 local terms energy: -148.700070 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -513.273265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.273265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.141030 (E_RNA) where: Base-Base interactions energy: -383.856 where: short stacking energy: -137.731 Base-Backbone interact. energy: -0.846 local terms energy: -132.438391 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -487.443487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.443487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.701779 (E_RNA) where: Base-Base interactions energy: -366.971 where: short stacking energy: -128.444 Base-Backbone interact. energy: -0.344 local terms energy: -121.387085 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -487.508533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.508533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.606763 (E_RNA) where: Base-Base interactions energy: -357.123 where: short stacking energy: -127.634 Base-Backbone interact. energy: -0.211 local terms energy: -132.751856 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -496.365683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.365683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.531693 (E_RNA) where: Base-Base interactions energy: -348.055 where: short stacking energy: -133.737 Base-Backbone interact. energy: 0.490 local terms energy: -150.966583 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 2.166 (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: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -599.429667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.429667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.988861 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.001 local terms energy: -162.445367 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -601.091924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.091924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.427464 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.290 local terms energy: -171.786416 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -51.588 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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -589.592092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.592092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.156800 (E_RNA) where: Base-Base interactions energy: -428.285 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.001 local terms energy: -161.871210 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -578.447530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.447530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.913834 (E_RNA) where: Base-Base interactions energy: -422.125 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.001 local terms energy: -156.788209 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -49.794 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: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -538.260807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.260807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.039863 (E_RNA) where: Base-Base interactions energy: -387.397 where: short stacking energy: -148.610 Base-Backbone interact. energy: 2.088 local terms energy: -153.730855 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -525.882838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.882838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.671637 (E_RNA) where: Base-Base interactions energy: -372.008 where: short stacking energy: -136.178 Base-Backbone interact. energy: 2.118 local terms energy: -159.300653 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -513.108908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.108908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.344632 (E_RNA) where: Base-Base interactions energy: -385.401 where: short stacking energy: -142.168 Base-Backbone interact. energy: -0.581 local terms energy: -131.363370 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 4.236 (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: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -482.804847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.804847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.872080 (E_RNA) where: Base-Base interactions energy: -360.508 where: short stacking energy: -136.944 Base-Backbone interact. energy: 1.920 local terms energy: -128.284365 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -486.321927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.321927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.505971 (E_RNA) where: Base-Base interactions energy: -363.189 where: short stacking energy: -131.006 Base-Backbone interact. energy: 1.595 local terms energy: -126.911968 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -457.178120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.178120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.063399 (E_RNA) where: Base-Base interactions energy: -333.514 where: short stacking energy: -118.818 Base-Backbone interact. energy: -1.072 local terms energy: -125.477148 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -604.470303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.470303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.688621 (E_RNA) where: Base-Base interactions energy: -442.245 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.002 local terms energy: -162.441521 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -49.604 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -599.937985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.937985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.255872 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.122 local terms energy: -163.683028 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -50.283 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: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -591.987813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.987813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.262995 (E_RNA) where: Base-Base interactions energy: -435.462 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.001 local terms energy: -156.800509 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -48.263 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: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -581.714071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.714071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.939430 (E_RNA) where: Base-Base interactions energy: -431.734 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.001 local terms energy: -150.204018 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -549.167451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.167451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.839012 (E_RNA) where: Base-Base interactions energy: -402.553 where: short stacking energy: -153.442 Base-Backbone interact. energy: 0.112 local terms energy: -147.397795 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -516.968876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.968876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.585796 (E_RNA) where: Base-Base interactions energy: -386.817 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.228 local terms energy: -131.540881 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -521.263096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.263096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.088144 (E_RNA) where: Base-Base interactions energy: -385.991 where: short stacking energy: -142.233 Base-Backbone interact. energy: 1.212 local terms energy: -138.308859 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. 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: -478.093674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.093674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.398837 (E_RNA) where: Base-Base interactions energy: -350.964 where: short stacking energy: -131.399 Base-Backbone interact. energy: 1.712 local terms energy: -131.146459 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -480.882725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.882725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.022833 (E_RNA) where: Base-Base interactions energy: -361.215 where: short stacking energy: -127.806 Base-Backbone interact. energy: -1.246 local terms energy: -121.561514 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -462.958091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.958091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.835004 (E_RNA) where: Base-Base interactions energy: -348.290 where: short stacking energy: -123.083 Base-Backbone interact. energy: -0.800 local terms energy: -116.744660 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -601.214657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.214657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.382134 (E_RNA) where: Base-Base interactions energy: -438.665 where: short stacking energy: -174.225 Base-Backbone interact. energy: -0.000 local terms energy: -162.716748 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -52.276 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: 130 Temperature: 0.950000 Total energy: -580.369716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.369716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.794401 (E_RNA) where: Base-Base interactions energy: -425.698 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.239 local terms energy: -154.857111 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -45.789 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: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -591.059212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.059212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.210410 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.206 local terms energy: -165.648144 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -51.831 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: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -582.604154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.604154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.013537 (E_RNA) where: Base-Base interactions energy: -428.997 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.001 local terms energy: -154.016310 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -527.278244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.278244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.863814 (E_RNA) where: Base-Base interactions energy: -393.984 where: short stacking energy: -145.888 Base-Backbone interact. energy: -0.692 local terms energy: -133.188402 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -535.682650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.682650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.431456 (E_RNA) where: Base-Base interactions energy: -395.839 where: short stacking energy: -153.402 Base-Backbone interact. energy: 4.937 local terms energy: -145.529593 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -514.168558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.168558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.996663 (E_RNA) where: Base-Base interactions energy: -383.483 where: short stacking energy: -141.821 Base-Backbone interact. energy: 1.621 local terms energy: -135.134506 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -508.862771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.862771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.066928 (E_RNA) where: Base-Base interactions energy: -383.992 where: short stacking energy: -132.448 Base-Backbone interact. energy: 3.268 local terms energy: -130.343119 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 2.204 (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: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -485.852942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.852942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.212089 (E_RNA) where: Base-Base interactions energy: -363.629 where: short stacking energy: -135.044 Base-Backbone interact. energy: -0.663 local terms energy: -123.920357 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -39.896 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: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -483.702449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.702449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.603895 (E_RNA) where: Base-Base interactions energy: -365.218 where: short stacking energy: -139.856 Base-Backbone interact. energy: -0.828 local terms energy: -119.558415 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -594.407427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.407427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.610824 (E_RNA) where: Base-Base interactions energy: -437.465 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.239 local terms energy: -156.906434 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -50.336 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: 131 Temperature: 0.950000 Total energy: -585.306978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.306978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.598424 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.001 local terms energy: -158.035978 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -598.386225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.386225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.731080 (E_RNA) where: Base-Base interactions energy: -436.527 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.042 local terms energy: -162.385366 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -571.313928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.313928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.601195 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.001 local terms energy: -144.403352 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -536.654313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.654313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.172792 (E_RNA) where: Base-Base interactions energy: -391.862 where: short stacking energy: -149.334 Base-Backbone interact. energy: -1.059 local terms energy: -145.251640 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -514.352405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.352405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.108687 (E_RNA) where: Base-Base interactions energy: -372.927 where: short stacking energy: -142.726 Base-Backbone interact. energy: 1.178 local terms energy: -147.360373 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -523.440822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.440822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.352805 (E_RNA) where: Base-Base interactions energy: -381.391 where: short stacking energy: -144.335 Base-Backbone interact. energy: -0.652 local terms energy: -142.309740 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -498.604108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.604108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.865071 (E_RNA) where: Base-Base interactions energy: -380.412 where: short stacking energy: -141.614 Base-Backbone interact. energy: 3.348 local terms energy: -126.800419 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -472.035537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.035537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.175939 (E_RNA) where: Base-Base interactions energy: -358.236 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.445 local terms energy: -116.495656 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -449.250595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.250595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.857282 (E_RNA) where: Base-Base interactions energy: -328.450 where: short stacking energy: -125.739 Base-Backbone interact. energy: -0.979 local terms energy: -124.428309 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -605.052263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.052263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.099642 (E_RNA) where: Base-Base interactions energy: -446.183 where: short stacking energy: -172.558 Base-Backbone interact. energy: -0.000 local terms energy: -158.916276 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -584.713398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.713398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.105920 (E_RNA) where: Base-Base interactions energy: -421.908 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.001 local terms energy: -163.196869 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -587.866535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.866535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.182975 (E_RNA) where: Base-Base interactions energy: -425.115 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.250 local terms energy: -162.817873 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -51.170 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: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -592.333981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.333981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.589779 (E_RNA) where: Base-Base interactions energy: -433.694 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.001 local terms energy: -158.895119 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -50.747 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: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -530.958701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.958701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.073162 (E_RNA) where: Base-Base interactions energy: -394.864 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.221 local terms energy: -136.988318 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -519.739123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.739123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.164998 (E_RNA) where: Base-Base interactions energy: -399.996 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.902 local terms energy: -122.417184 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -508.506082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.506082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.377460 (E_RNA) where: Base-Base interactions energy: -377.607 where: short stacking energy: -144.828 Base-Backbone interact. energy: -0.201 local terms energy: -132.569679 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -39.809 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -514.877676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.877676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.689783 (E_RNA) where: Base-Base interactions energy: -382.017 where: short stacking energy: -144.611 Base-Backbone interact. energy: 0.331 local terms energy: -134.003825 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -481.035677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.035677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.115593 (E_RNA) where: Base-Base interactions energy: -369.332 where: short stacking energy: -138.552 Base-Backbone interact. energy: -0.158 local terms energy: -115.286989 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -470.912932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.912932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.229713 (E_RNA) where: Base-Base interactions energy: -344.981 where: short stacking energy: -129.090 Base-Backbone interact. energy: -0.169 local terms energy: -127.079200 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 1.317 (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: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -612.930850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.930850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.389212 (E_RNA) where: Base-Base interactions energy: -442.297 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.001 local terms energy: -171.091132 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -591.282575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.282575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.584666 (E_RNA) where: Base-Base interactions energy: -428.584 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.165 local terms energy: -162.836581 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -49.870 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: 133 Temperature: 1.000000 Total energy: -586.969214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.969214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.020229 (E_RNA) where: Base-Base interactions energy: -433.509 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.043 local terms energy: -153.467738 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -46.696 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: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -529.230350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.230350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.308548 (E_RNA) where: Base-Base interactions energy: -386.552 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.721 local terms energy: -144.175623 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 2.078 (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: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -564.223887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.223887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.945804 (E_RNA) where: Base-Base interactions energy: -411.885 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.002 local terms energy: -154.362005 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -514.148750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.148750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.541380 (E_RNA) where: Base-Base interactions energy: -376.652 where: short stacking energy: -138.531 Base-Backbone interact. energy: -0.278 local terms energy: -139.611158 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -510.089159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.089159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.485549 (E_RNA) where: Base-Base interactions energy: -367.377 where: short stacking energy: -137.202 Base-Backbone interact. energy: 0.331 local terms energy: -143.439546 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -487.700541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.700541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.909738 (E_RNA) where: Base-Base interactions energy: -368.815 where: short stacking energy: -134.030 Base-Backbone interact. energy: -0.815 local terms energy: -122.378854 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -504.861113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.861113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.033763 (E_RNA) where: Base-Base interactions energy: -370.037 where: short stacking energy: -140.183 Base-Backbone interact. energy: -0.335 local terms energy: -134.661616 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -481.405669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.405669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.333272 (E_RNA) where: Base-Base interactions energy: -371.808 where: short stacking energy: -131.684 Base-Backbone interact. energy: -0.112 local terms energy: -111.413258 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 1.928 (S_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: -596.604543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.604543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.322835 (E_RNA) where: Base-Base interactions energy: -436.930 where: short stacking energy: -171.085 Base-Backbone interact. energy: -0.827 local terms energy: -159.565755 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -50.113 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: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -591.730503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.730503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.887583 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.002 local terms energy: -163.527180 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.912 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: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -587.713923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.713923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.793699 (E_RNA) where: Base-Base interactions energy: -430.164 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.002 local terms energy: -157.627448 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -531.474649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.474649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.707798 (E_RNA) where: Base-Base interactions energy: -388.473 where: short stacking energy: -147.037 Base-Backbone interact. energy: 0.265 local terms energy: -144.499636 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -38.395 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: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -562.918060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.918060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.363145 (E_RNA) where: Base-Base interactions energy: -412.158 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.087 local terms energy: -151.118413 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -48.105 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: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -523.396348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.396348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.483052 (E_RNA) where: Base-Base interactions energy: -389.945 where: short stacking energy: -144.192 Base-Backbone interact. energy: 3.411 local terms energy: -137.948945 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -509.971377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.971377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.691291 (E_RNA) where: Base-Base interactions energy: -378.462 where: short stacking energy: -140.769 Base-Backbone interact. energy: 2.579 local terms energy: -135.808445 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -496.604892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.604892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.908861 (E_RNA) where: Base-Base interactions energy: -377.957 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.511 local terms energy: -122.206426 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -512.930543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.930543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.354892 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -147.009 Base-Backbone interact. energy: -0.066 local terms energy: -123.748318 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -496.873248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.873248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.467439 (E_RNA) where: Base-Base interactions energy: -373.344 where: short stacking energy: -132.854 Base-Backbone interact. energy: 0.488 local terms energy: -124.611122 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -596.621620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.816138 (E_RNA) where: Base-Base interactions energy: -433.455 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.008 local terms energy: -163.353819 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -47.647 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: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -599.079642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.079642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.555508 (E_RNA) where: Base-Base interactions energy: -437.739 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.002 local terms energy: -161.815316 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -52.549 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: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -589.289356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.289356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.680705 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.042 local terms energy: -164.998074 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -51.379 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: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -578.691218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.691218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.245288 (E_RNA) where: Base-Base interactions energy: -430.624 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.731 local terms energy: -147.956195 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -525.156917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.156917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.440870 (E_RNA) where: Base-Base interactions energy: -394.953 where: short stacking energy: -146.231 Base-Backbone interact. energy: 2.532 local terms energy: -135.019922 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -35.738 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: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -520.383117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.383117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.349949 (E_RNA) where: Base-Base interactions energy: -383.772 where: short stacking energy: -134.397 Base-Backbone interact. energy: -0.295 local terms energy: -137.283220 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -495.718168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.718168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.117785 (E_RNA) where: Base-Base interactions energy: -367.202 where: short stacking energy: -142.294 Base-Backbone interact. energy: 6.978 local terms energy: -136.894115 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -525.761834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.761834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.919568 (E_RNA) where: Base-Base interactions energy: -396.954 where: short stacking energy: -149.407 Base-Backbone interact. energy: -1.555 local terms energy: -128.931335 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -497.270501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.270501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.106685 (E_RNA) where: Base-Base interactions energy: -369.441 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.761 local terms energy: -127.905148 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -39.522 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -491.635806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.635806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.699969 (E_RNA) where: Base-Base interactions energy: -359.558 where: short stacking energy: -130.058 Base-Backbone interact. energy: 1.090 local terms energy: -134.232236 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -600.627465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.627465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.513656 (E_RNA) where: Base-Base interactions energy: -434.548 where: short stacking energy: -172.720 Base-Backbone interact. energy: -0.171 local terms energy: -166.794184 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -597.150967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.150967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.361492 (E_RNA) where: Base-Base interactions energy: -436.948 where: short stacking energy: -173.904 Base-Backbone interact. energy: -0.001 local terms energy: -160.412842 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -577.862065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.862065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.165706 (E_RNA) where: Base-Base interactions energy: -422.464 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.591 local terms energy: -156.590849 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -583.166120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.166120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.312917 (E_RNA) where: Base-Base interactions energy: -422.801 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.001 local terms energy: -160.511392 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -50.621 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: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -533.569213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.569213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.301249 (E_RNA) where: Base-Base interactions energy: -392.015 where: short stacking energy: -145.325 Base-Backbone interact. energy: 0.262 local terms energy: -144.548657 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 2.732 (S_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: 136 Temperature: 1.150000 Total energy: -523.124313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.124313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.917297 (E_RNA) where: Base-Base interactions energy: -394.084 where: short stacking energy: -148.506 Base-Backbone interact. energy: 3.378 local terms energy: -134.211563 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 1.793 (S_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: 136 Temperature: 1.200000 Total energy: -542.152069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.152069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.147543 (E_RNA) where: Base-Base interactions energy: -402.040 where: short stacking energy: -151.212 Base-Backbone interact. energy: -0.815 local terms energy: -141.496232 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -487.334016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.334016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.296271 (E_RNA) where: Base-Base interactions energy: -363.963 where: short stacking energy: -135.098 Base-Backbone interact. energy: -0.329 local terms energy: -124.003831 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -35.780 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: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -472.874306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.874306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.792973 (E_RNA) where: Base-Base interactions energy: -350.987 where: short stacking energy: -136.666 Base-Backbone interact. energy: 0.011 local terms energy: -123.816987 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -481.435703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.435703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.821557 (E_RNA) where: Base-Base interactions energy: -367.164 where: short stacking energy: -137.449 Base-Backbone interact. energy: 1.252 local terms energy: -120.910205 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -607.020020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.020020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.163990 (E_RNA) where: Base-Base interactions energy: -441.662 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.122 local terms energy: -165.379755 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -601.107446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.107446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.622415 (E_RNA) where: Base-Base interactions energy: -429.297 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.001 local terms energy: -172.324657 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -584.422696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.422696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.616568 (E_RNA) where: Base-Base interactions energy: -431.949 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.634 local terms energy: -152.318477 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -585.406202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.406202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.928296 (E_RNA) where: Base-Base interactions energy: -427.766 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.000 local terms energy: -158.162559 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -534.408592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.408592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.806019 (E_RNA) where: Base-Base interactions energy: -389.945 where: short stacking energy: -147.654 Base-Backbone interact. energy: -0.138 local terms energy: -145.723383 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 1.397 (S_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: 137 Temperature: 1.150000 Total energy: -552.175421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.175421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.478478 (E_RNA) where: Base-Base interactions energy: -404.468 where: short stacking energy: -151.431 Base-Backbone interact. energy: 0.515 local terms energy: -148.525289 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -523.883521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.883521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.906497 (E_RNA) where: Base-Base interactions energy: -386.542 where: short stacking energy: -140.376 Base-Backbone interact. energy: 2.881 local terms energy: -142.245323 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -476.499565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.499565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.475654 (E_RNA) where: Base-Base interactions energy: -358.147 where: short stacking energy: -131.668 Base-Backbone interact. energy: 3.009 local terms energy: -129.333944 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.997 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -498.615977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.615977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.994488 (E_RNA) where: Base-Base interactions energy: -371.054 where: short stacking energy: -138.258 Base-Backbone interact. energy: -0.218 local terms energy: -127.723083 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -479.238764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.238764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.863882 (E_RNA) where: Base-Base interactions energy: -374.237 where: short stacking energy: -139.962 Base-Backbone interact. energy: 5.334 local terms energy: -112.961356 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 2.625 (S_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: 138 Temperature: 0.900000 Total energy: -597.752992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.752992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.157187 (E_RNA) where: Base-Base interactions energy: -437.591 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.043 local terms energy: -160.522845 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -591.252792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.252792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.382984 (E_RNA) where: Base-Base interactions energy: -427.652 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.003 local terms energy: -163.728070 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -582.588118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.588118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.939998 (E_RNA) where: Base-Base interactions energy: -435.640 where: short stacking energy: -170.102 Base-Backbone interact. energy: -0.041 local terms energy: -147.258100 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -48.500 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: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -585.806309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.806309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.175120 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.001 local terms energy: -160.514549 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -555.196918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.196918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.972976 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.129 local terms energy: -142.908966 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -513.430333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.430333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.117260 (E_RNA) where: Base-Base interactions energy: -380.337 where: short stacking energy: -144.370 Base-Backbone interact. energy: 2.322 local terms energy: -137.102580 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -509.725753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.725753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.364378 (E_RNA) where: Base-Base interactions energy: -371.443 where: short stacking energy: -139.640 Base-Backbone interact. energy: -1.960 local terms energy: -139.961615 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -505.700807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.700807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.010357 (E_RNA) where: Base-Base interactions energy: -361.891 where: short stacking energy: -142.629 Base-Backbone interact. energy: 0.160 local terms energy: -147.278462 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -490.821186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.821186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.814716 (E_RNA) where: Base-Base interactions energy: -365.966 where: short stacking energy: -134.018 Base-Backbone interact. energy: 1.427 local terms energy: -127.275164 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -480.572040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.572040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.470356 (E_RNA) where: Base-Base interactions energy: -353.515 where: short stacking energy: -123.949 Base-Backbone interact. energy: 5.696 local terms energy: -134.651765 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -597.689110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.689110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.997083 (E_RNA) where: Base-Base interactions energy: -436.339 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.001 local terms energy: -161.657245 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -49.495 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: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -592.515551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.515551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.689857 (E_RNA) where: Base-Base interactions energy: -434.348 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.000 local terms energy: -158.341594 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -597.419827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.419827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.645353 (E_RNA) where: Base-Base interactions energy: -430.444 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.000 local terms energy: -167.200806 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -581.785137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.785137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.555625 (E_RNA) where: Base-Base interactions energy: -426.409 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.003 local terms energy: -157.955119 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -552.594011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.594011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.718611 (E_RNA) where: Base-Base interactions energy: -412.572 where: short stacking energy: -157.502 Base-Backbone interact. energy: 0.199 local terms energy: -140.345687 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -41.861 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: 139 Temperature: 1.150000 Total energy: -519.844433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.844433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.064028 (E_RNA) where: Base-Base interactions energy: -382.769 where: short stacking energy: -140.728 Base-Backbone interact. energy: 0.448 local terms energy: -141.668369 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -497.562166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.562166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.534242 (E_RNA) where: Base-Base interactions energy: -366.262 where: short stacking energy: -135.494 Base-Backbone interact. energy: -1.224 local terms energy: -141.447243 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -513.638509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.638509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.682443 (E_RNA) where: Base-Base interactions energy: -385.175 where: short stacking energy: -144.775 Base-Backbone interact. energy: 0.633 local terms energy: -131.140672 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -485.705271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.705271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.254672 (E_RNA) where: Base-Base interactions energy: -368.601 where: short stacking energy: -137.022 Base-Backbone interact. energy: -0.079 local terms energy: -118.573982 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 1.549 (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: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -443.934601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.934601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.003209 (E_RNA) where: Base-Base interactions energy: -330.909 where: short stacking energy: -119.920 Base-Backbone interact. energy: -0.309 local terms energy: -119.785449 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -605.478169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.478169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.722780 (E_RNA) where: Base-Base interactions energy: -444.898 where: short stacking energy: -172.819 Base-Backbone interact. energy: -0.041 local terms energy: -160.783253 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -596.744044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.744044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.067100 (E_RNA) where: Base-Base interactions energy: -445.005 where: short stacking energy: -171.524 Base-Backbone interact. energy: -0.197 local terms energy: -151.866037 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.188 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: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -591.348444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.348444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.683324 (E_RNA) where: Base-Base interactions energy: -426.244 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.000 local terms energy: -165.438927 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -580.234643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.234643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.692098 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -165.711 Base-Backbone interact. energy: 1.461 local terms energy: -148.794685 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.044 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: 140 Temperature: 1.100000 Total energy: -520.554905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.554905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.827221 (E_RNA) where: Base-Base interactions energy: -388.423 where: short stacking energy: -143.525 Base-Backbone interact. energy: -0.537 local terms energy: -133.867209 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -40.304 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: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -551.487928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.487928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.960751 (E_RNA) where: Base-Base interactions energy: -413.925 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.116 local terms energy: -137.919576 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -42.320 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: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -496.813409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.813409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.526540 (E_RNA) where: Base-Base interactions energy: -362.312 where: short stacking energy: -135.059 Base-Backbone interact. energy: -0.219 local terms energy: -142.115475 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -502.018087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.018087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.503912 (E_RNA) where: Base-Base interactions energy: -379.680 where: short stacking energy: -136.872 Base-Backbone interact. energy: 3.170 local terms energy: -126.993582 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -486.095035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.095035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.311578 (E_RNA) where: Base-Base interactions energy: -372.300 where: short stacking energy: -145.464 Base-Backbone interact. energy: 0.157 local terms energy: -117.169158 where: bonds (distance) C4'-P energy: -10.933 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -438.844666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.844666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.338641 (E_RNA) where: Base-Base interactions energy: -320.875 where: short stacking energy: -115.628 Base-Backbone interact. energy: -0.307 local terms energy: -126.156249 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -598.086998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.086998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.265445 (E_RNA) where: Base-Base interactions energy: -436.785 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.216 local terms energy: -161.264303 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -596.572310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.572310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.637890 (E_RNA) where: Base-Base interactions energy: -439.915 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.004 local terms energy: -156.718990 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -593.246848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.246848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.473524 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.303 local terms energy: -169.298605 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -594.117877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.117877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.490320 (E_RNA) where: Base-Base interactions energy: -424.482 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.282 local terms energy: -169.726289 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.324 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: 141 Temperature: 1.100000 Total energy: -525.835508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.835508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.646286 (E_RNA) where: Base-Base interactions energy: -389.489 where: short stacking energy: -141.796 Base-Backbone interact. energy: -1.044 local terms energy: -136.113745 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -40.792 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: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -544.083533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.083533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.987889 (E_RNA) where: Base-Base interactions energy: -399.015 where: short stacking energy: -150.904 Base-Backbone interact. energy: -0.347 local terms energy: -145.790750 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -512.489910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.489910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.341328 (E_RNA) where: Base-Base interactions energy: -385.389 where: short stacking energy: -137.320 Base-Backbone interact. energy: 0.315 local terms energy: -132.423317 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -543.252759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.252759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.418228 (E_RNA) where: Base-Base interactions energy: -395.385 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.010 local terms energy: -148.022458 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -496.622582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.622582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.269939 (E_RNA) where: Base-Base interactions energy: -368.301 where: short stacking energy: -138.588 Base-Backbone interact. energy: 1.963 local terms energy: -131.931801 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -461.119368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.119368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.400996 (E_RNA) where: Base-Base interactions energy: -353.151 where: short stacking energy: -123.122 Base-Backbone interact. energy: -0.343 local terms energy: -112.906238 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -33.442 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: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -602.626570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.626570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.006752 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -172.970 Base-Backbone interact. energy: -0.148 local terms energy: -170.640489 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.590 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: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -597.044594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.044594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.355966 (E_RNA) where: Base-Base interactions energy: -434.783 where: short stacking energy: -165.183 Base-Backbone interact. energy: -0.004 local terms energy: -163.397667 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -592.065824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.065824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.662999 (E_RNA) where: Base-Base interactions energy: -433.602 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.002 local terms energy: -159.762389 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -583.367964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.367964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.128481 (E_RNA) where: Base-Base interactions energy: -434.117 where: short stacking energy: -174.955 Base-Backbone interact. energy: -0.023 local terms energy: -149.988706 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -49.945 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: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -544.439515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.439515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.365708 (E_RNA) where: Base-Base interactions energy: -405.610 where: short stacking energy: -153.747 Base-Backbone interact. energy: -0.165 local terms energy: -139.964935 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -516.048328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.048328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.143210 (E_RNA) where: Base-Base interactions energy: -372.366 where: short stacking energy: -140.551 Base-Backbone interact. energy: 0.604 local terms energy: -146.512490 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -550.249975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.249975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.815841 (E_RNA) where: Base-Base interactions energy: -401.772 where: short stacking energy: -157.166 Base-Backbone interact. energy: 0.243 local terms energy: -149.286980 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -510.287627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.287627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.188887 (E_RNA) where: Base-Base interactions energy: -375.754 where: short stacking energy: -131.691 Base-Backbone interact. energy: -1.008 local terms energy: -134.426964 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -460.261586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.261586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.215136 (E_RNA) where: Base-Base interactions energy: -350.411 where: short stacking energy: -131.931 Base-Backbone interact. energy: -0.209 local terms energy: -114.595168 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -454.100735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.100735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.128397 (E_RNA) where: Base-Base interactions energy: -323.058 where: short stacking energy: -111.198 Base-Backbone interact. energy: -0.432 local terms energy: -134.638935 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -598.280350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.280350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.977037 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.000 local terms energy: -162.546776 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.863 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: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -602.865759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.865759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.120982 (E_RNA) where: Base-Base interactions energy: -433.417 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.041 local terms energy: -169.662558 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -591.632619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.632619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.850036 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.002 local terms energy: -160.241984 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -588.283714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.283714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.396408 (E_RNA) where: Base-Base interactions energy: -432.185 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.000 local terms energy: -156.210645 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -535.177779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.177779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.215456 (E_RNA) where: Base-Base interactions energy: -391.381 where: short stacking energy: -144.729 Base-Backbone interact. energy: -0.017 local terms energy: -149.533309 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -562.389965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.389965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.977646 (E_RNA) where: Base-Base interactions energy: -416.687 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.240 local terms energy: -146.051015 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -49.145 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: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -525.110829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.110829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.369197 (E_RNA) where: Base-Base interactions energy: -385.377 where: short stacking energy: -142.608 Base-Backbone interact. energy: -1.022 local terms energy: -141.669028 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -489.141957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.141957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.225845 (E_RNA) where: Base-Base interactions energy: -361.035 where: short stacking energy: -133.255 Base-Backbone interact. energy: -0.684 local terms energy: -135.934230 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -443.641232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.641232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.377233 (E_RNA) where: Base-Base interactions energy: -333.689 where: short stacking energy: -122.274 Base-Backbone interact. energy: -0.102 local terms energy: -118.585889 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -466.040411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.040411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.102908 (E_RNA) where: Base-Base interactions energy: -350.507 where: short stacking energy: -126.623 Base-Backbone interact. energy: -0.213 local terms energy: -118.383015 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -597.129636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.129636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.405085 (E_RNA) where: Base-Base interactions energy: -433.691 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.002 local terms energy: -163.711993 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -50.889 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: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -595.567973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.567973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.815245 (E_RNA) where: Base-Base interactions energy: -437.562 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.787 local terms energy: -157.477810 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.247 (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: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -585.766008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.766008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.902034 (E_RNA) where: Base-Base interactions energy: -432.335 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.086 local terms energy: -153.481129 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -52.923 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: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -582.725019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.725019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.121804 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -166.881 Base-Backbone interact. energy: -0.015 local terms energy: -164.619170 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -48.452 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: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -579.547519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.547519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.006705 (E_RNA) where: Base-Base interactions energy: -422.700 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.001 local terms energy: -157.305641 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -46.415 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: 144 Temperature: 1.150000 Total energy: -567.290529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.290529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.906433 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.009 local terms energy: -152.014233 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -505.150869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.150869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.296758 (E_RNA) where: Base-Base interactions energy: -368.829 where: short stacking energy: -134.463 Base-Backbone interact. energy: -1.048 local terms energy: -138.420265 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -508.922128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.922128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.879151 (E_RNA) where: Base-Base interactions energy: -379.204 where: short stacking energy: -142.500 Base-Backbone interact. energy: -0.298 local terms energy: -138.568106 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -485.825193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.825193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.890746 (E_RNA) where: Base-Base interactions energy: -365.753 where: short stacking energy: -144.734 Base-Backbone interact. energy: 2.378 local terms energy: -124.515611 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -435.287032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.287032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.700560 (E_RNA) where: Base-Base interactions energy: -320.709 where: short stacking energy: -118.473 Base-Backbone interact. energy: -0.386 local terms energy: -118.604984 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -603.588361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.588361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.719311 (E_RNA) where: Base-Base interactions energy: -434.792 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.013 local terms energy: -168.914736 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -597.913543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.913543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.067215 (E_RNA) where: Base-Base interactions energy: -442.755 where: short stacking energy: -172.772 Base-Backbone interact. energy: -0.163 local terms energy: -155.522708 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -588.723475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.723475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.012931 (E_RNA) where: Base-Base interactions energy: -429.323 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.574 local terms energy: -159.115111 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -50.049 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: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -576.896870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.896870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.471650 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.368 local terms energy: -154.706633 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -586.151310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.151310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.456102 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.172 local terms energy: -157.951612 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.858 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -514.458078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.458078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.491001 (E_RNA) where: Base-Base interactions energy: -385.649 where: short stacking energy: -142.589 Base-Backbone interact. energy: 0.377 local terms energy: -133.098327 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -559.752014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.752014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.719217 (E_RNA) where: Base-Base interactions energy: -419.269 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.003 local terms energy: -142.158069 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -489.934614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.934614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.527491 (E_RNA) where: Base-Base interactions energy: -363.954 where: short stacking energy: -135.783 Base-Backbone interact. energy: 1.359 local terms energy: -128.932904 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -503.877306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.877306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.127492 (E_RNA) where: Base-Base interactions energy: -380.082 where: short stacking energy: -139.575 Base-Backbone interact. energy: 0.202 local terms energy: -127.479733 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -428.478223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.478223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.749714 (E_RNA) where: Base-Base interactions energy: -330.749 where: short stacking energy: -123.353 Base-Backbone interact. energy: 5.680 local terms energy: -109.680210 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -598.264299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.264299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.926562 (E_RNA) where: Base-Base interactions energy: -437.146 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.000 local terms energy: -161.780319 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -600.252312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.252312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.773322 (E_RNA) where: Base-Base interactions energy: -441.449 where: short stacking energy: -172.884 Base-Backbone interact. energy: -0.301 local terms energy: -159.023548 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -50.656 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: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -588.410035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.410035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.930370 (E_RNA) where: Base-Base interactions energy: -426.092 where: short stacking energy: -164.822 Base-Backbone interact. energy: -0.059 local terms energy: -163.463796 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -586.054647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.054647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.373696 (E_RNA) where: Base-Base interactions energy: -430.148 where: short stacking energy: -170.093 Base-Backbone interact. energy: -1.149 local terms energy: -155.077056 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.115 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: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -583.362180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.362180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.492045 (E_RNA) where: Base-Base interactions energy: -430.781 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.170 local terms energy: -152.540862 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -517.819813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.819813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.728695 (E_RNA) where: Base-Base interactions energy: -384.581 where: short stacking energy: -142.547 Base-Backbone interact. energy: -0.510 local terms energy: -137.637052 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -551.841080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.841080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.990063 (E_RNA) where: Base-Base interactions energy: -415.917 where: short stacking energy: -158.576 Base-Backbone interact. energy: 0.171 local terms energy: -136.510712 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -496.426226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.426226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.572014 (E_RNA) where: Base-Base interactions energy: -356.166 where: short stacking energy: -133.756 Base-Backbone interact. energy: -0.167 local terms energy: -143.375584 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -501.451946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.451946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.162792 (E_RNA) where: Base-Base interactions energy: -374.422 where: short stacking energy: -130.614 Base-Backbone interact. energy: -0.412 local terms energy: -130.329219 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -428.438581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.438581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.287036 (E_RNA) where: Base-Base interactions energy: -309.929 where: short stacking energy: -115.618 Base-Backbone interact. energy: -0.112 local terms energy: -129.245304 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 10.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -602.431290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.431290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.639508 (E_RNA) where: Base-Base interactions energy: -432.073 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.001 local terms energy: -170.565788 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -52.139 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: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -595.868038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.868038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.330234 (E_RNA) where: Base-Base interactions energy: -430.364 where: short stacking energy: -169.587 Base-Backbone interact. energy: -0.005 local terms energy: -165.962007 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -592.726761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.726761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.854395 (E_RNA) where: Base-Base interactions energy: -430.260 where: short stacking energy: -172.274 Base-Backbone interact. energy: -0.004 local terms energy: -162.590015 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -578.005685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.005685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.340485 (E_RNA) where: Base-Base interactions energy: -431.236 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.002 local terms energy: -147.102250 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -572.758122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.758122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.417146 (E_RNA) where: Base-Base interactions energy: -423.355 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.007 local terms energy: -150.054921 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -561.771386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.771386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.955346 (E_RNA) where: Base-Base interactions energy: -410.588 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.006 local terms energy: -151.422329 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -516.365401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.365401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.170377 (E_RNA) where: Base-Base interactions energy: -389.080 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.770 local terms energy: -128.320059 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -512.264723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.264723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.723237 (E_RNA) where: Base-Base interactions energy: -392.424 where: short stacking energy: -143.508 Base-Backbone interact. energy: 1.062 local terms energy: -124.361000 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 3.459 (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: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -483.540814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.540814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.481086 (E_RNA) where: Base-Base interactions energy: -367.955 where: short stacking energy: -141.711 Base-Backbone interact. energy: 3.882 local terms energy: -122.587175 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -408.177275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.177275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.090607 (E_RNA) where: Base-Base interactions energy: -299.413 where: short stacking energy: -97.990 Base-Backbone interact. energy: 0.820 local terms energy: -117.497557 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -27.778 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -607.025056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.025056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.469869 (E_RNA) where: Base-Base interactions energy: -444.906 where: short stacking energy: -172.390 Base-Backbone interact. energy: -0.001 local terms energy: -162.563438 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -592.825053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.825053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.055406 (E_RNA) where: Base-Base interactions energy: -431.005 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.001 local terms energy: -162.048902 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -602.991273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.991273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.533629 (E_RNA) where: Base-Base interactions energy: -437.006 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.281 local terms energy: -166.246719 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -52.051 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: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -579.486543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.486543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.167128 (E_RNA) where: Base-Base interactions energy: -427.800 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.001 local terms energy: -152.365475 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -48.657 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: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -561.718096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.718096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.119001 (E_RNA) where: Base-Base interactions energy: -420.427 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.003 local terms energy: -144.288604 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -567.687084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.687084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.083059 (E_RNA) where: Base-Base interactions energy: -416.009 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.011 local terms energy: -152.063202 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -503.885787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.885787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.881984 (E_RNA) where: Base-Base interactions energy: -371.769 where: short stacking energy: -139.550 Base-Backbone interact. energy: -0.205 local terms energy: -134.908755 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 2.996 (S_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: 148 Temperature: 1.250000 Total energy: -493.336952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.336952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.900941 (E_RNA) where: Base-Base interactions energy: -370.326 where: short stacking energy: -137.638 Base-Backbone interact. energy: 3.165 local terms energy: -130.739920 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -478.939617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.939617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.052773 (E_RNA) where: Base-Base interactions energy: -359.086 where: short stacking energy: -142.416 Base-Backbone interact. energy: -0.736 local terms energy: -126.230209 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -442.361075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.361075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.747250 (E_RNA) where: Base-Base interactions energy: -332.227 where: short stacking energy: -121.776 Base-Backbone interact. energy: 0.929 local terms energy: -114.449821 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -600.314741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.314741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.399035 (E_RNA) where: Base-Base interactions energy: -432.893 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.042 local terms energy: -167.464327 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -600.477531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.477531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.004344 (E_RNA) where: Base-Base interactions energy: -443.164 where: short stacking energy: -172.246 Base-Backbone interact. energy: 1.024 local terms energy: -158.864916 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -597.548066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.548066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.884017 (E_RNA) where: Base-Base interactions energy: -434.304 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.000 local terms energy: -163.579942 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -578.822555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.822555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.017894 (E_RNA) where: Base-Base interactions energy: -418.907 where: short stacking energy: -161.214 Base-Backbone interact. energy: 1.097 local terms energy: -161.208426 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -48.556 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: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -556.985929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.985929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.150219 (E_RNA) where: Base-Base interactions energy: -406.334 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.033 local terms energy: -150.783313 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -563.129345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.129345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.555176 (E_RNA) where: Base-Base interactions energy: -415.553 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.019 local terms energy: -147.983589 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -503.084477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.084477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.233735 (E_RNA) where: Base-Base interactions energy: -373.861 where: short stacking energy: -139.249 Base-Backbone interact. energy: -0.035 local terms energy: -130.337950 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -482.036901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.036901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.329832 (E_RNA) where: Base-Base interactions energy: -364.204 where: short stacking energy: -127.022 Base-Backbone interact. energy: -0.964 local terms energy: -124.162214 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -503.218641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.218641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.878847 (E_RNA) where: Base-Base interactions energy: -374.672 where: short stacking energy: -134.110 Base-Backbone interact. energy: -0.822 local terms energy: -129.384862 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -425.661383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.661383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.879620 (E_RNA) where: Base-Base interactions energy: -309.717 where: short stacking energy: -121.513 Base-Backbone interact. energy: 0.302 local terms energy: -124.465067 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 8.218 (S_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: 150 Temperature: 0.900000 Total energy: -602.481942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.481942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.777610 (E_RNA) where: Base-Base interactions energy: -439.229 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.412 local terms energy: -163.135998 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -595.910701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.910701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.128764 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.002 local terms energy: -165.689564 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -590.484624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.484624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.700766 (E_RNA) where: Base-Base interactions energy: -432.695 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.011 local terms energy: -157.994538 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -588.331237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.331237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.587683 (E_RNA) where: Base-Base interactions energy: -423.261 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.001 local terms energy: -165.325625 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -47.945 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: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -577.493469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.493469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.919895 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.001 local terms energy: -159.402396 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -558.723970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.723970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.217438 (E_RNA) where: Base-Base interactions energy: -413.115 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.002 local terms energy: -146.099801 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -49.520 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: 150 Temperature: 1.200000 Total energy: -482.230536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.230536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.856883 (E_RNA) where: Base-Base interactions energy: -355.092 where: short stacking energy: -136.592 Base-Backbone interact. energy: 3.023 local terms energy: -133.787533 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 3.626 (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: 150 Temperature: 1.250000 Total energy: -495.420816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.420816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.084736 (E_RNA) where: Base-Base interactions energy: -370.881 where: short stacking energy: -131.810 Base-Backbone interact. energy: -0.321 local terms energy: -125.883119 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -489.343053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.343053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.665243 (E_RNA) where: Base-Base interactions energy: -358.940 where: short stacking energy: -130.613 Base-Backbone interact. energy: 0.394 local terms energy: -132.119515 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -417.789248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.789248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.822521 (E_RNA) where: Base-Base interactions energy: -323.316 where: short stacking energy: -117.184 Base-Backbone interact. energy: 2.454 local terms energy: -103.960819 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -601.446608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.446608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.508761 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.001 local terms energy: -170.019404 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -598.055519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.055519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.184641 (E_RNA) where: Base-Base interactions energy: -437.303 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.401 local terms energy: -160.480622 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -50.813 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: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -603.205832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.205832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356547 (E_RNA) where: Base-Base interactions energy: -437.608 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.001 local terms energy: -166.452836 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -575.018862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.018862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.794144 (E_RNA) where: Base-Base interactions energy: -422.132 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.011 local terms energy: -153.651998 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -579.581654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.581654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.829618 (E_RNA) where: Base-Base interactions energy: -425.039 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.123 local terms energy: -154.667939 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -50.774 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: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -570.057096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.057096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.337385 (E_RNA) where: Base-Base interactions energy: -420.739 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.049 local terms energy: -151.612317 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -471.274305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.274305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.588656 (E_RNA) where: Base-Base interactions energy: -350.108 where: short stacking energy: -139.460 Base-Backbone interact. energy: 0.435 local terms energy: -126.002325 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -487.799255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.799255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.997866 (E_RNA) where: Base-Base interactions energy: -353.686 where: short stacking energy: -128.470 Base-Backbone interact. energy: -0.519 local terms energy: -136.792864 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -473.991881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.991881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.013626 (E_RNA) where: Base-Base interactions energy: -354.570 where: short stacking energy: -129.662 Base-Backbone interact. energy: -0.088 local terms energy: -129.355936 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 10.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -416.048838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.048838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.556213 (E_RNA) where: Base-Base interactions energy: -306.582 where: short stacking energy: -111.141 Base-Backbone interact. energy: -0.766 local terms energy: -114.208296 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -598.883091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.883091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.125978 (E_RNA) where: Base-Base interactions energy: -437.368 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.282 local terms energy: -161.476538 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -602.204014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.204014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.347172 (E_RNA) where: Base-Base interactions energy: -444.324 where: short stacking energy: -173.567 Base-Backbone interact. energy: -0.000 local terms energy: -158.022488 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -52.694 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: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -585.092786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.092786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.392235 (E_RNA) where: Base-Base interactions energy: -426.278 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.347 local terms energy: -158.767141 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.591 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: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -577.166646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.166646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.468075 (E_RNA) where: Base-Base interactions energy: -419.043 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.001 local terms energy: -158.857577 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -579.937416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.937416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.330471 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.178 local terms energy: -149.202829 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -565.728376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.728376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.018534 (E_RNA) where: Base-Base interactions energy: -416.707 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.002 local terms energy: -149.327257 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -504.988605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.988605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.606121 (E_RNA) where: Base-Base interactions energy: -388.311 where: short stacking energy: -144.439 Base-Backbone interact. energy: 0.082 local terms energy: -117.376743 where: bonds (distance) C4'-P energy: -8.672 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -37.802 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: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -477.137411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.137411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.108874 (E_RNA) where: Base-Base interactions energy: -350.540 where: short stacking energy: -139.040 Base-Backbone interact. energy: 2.723 local terms energy: -133.292695 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 3.971 (S_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: 152 Temperature: 1.300000 Total energy: -477.500834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.500834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.873171 (E_RNA) where: Base-Base interactions energy: -359.344 where: short stacking energy: -135.401 Base-Backbone interact. energy: -1.110 local terms energy: -120.418999 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -396.554395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.554395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.472960 (E_RNA) where: Base-Base interactions energy: -295.650 where: short stacking energy: -90.863 Base-Backbone interact. energy: 3.244 local terms energy: -111.066868 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 6.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -608.308413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.308413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.560712 (E_RNA) where: Base-Base interactions energy: -445.067 where: short stacking energy: -174.558 Base-Backbone interact. energy: -0.001 local terms energy: -163.492809 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -51.360 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: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -589.652076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.652076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.871534 (E_RNA) where: Base-Base interactions energy: -424.283 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.073 local terms energy: -165.579875 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -594.632300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.632300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.039362 (E_RNA) where: Base-Base interactions energy: -430.047 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.576 local terms energy: -164.416015 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -592.814185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.814185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.318079 (E_RNA) where: Base-Base interactions energy: -425.494 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.007 local terms energy: -170.163473 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -580.531275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.531275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.295339 (E_RNA) where: Base-Base interactions energy: -430.792 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.043 local terms energy: -150.459942 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -572.992421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.992421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.418994 (E_RNA) where: Base-Base interactions energy: -413.738 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.001 local terms energy: -160.123759 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -509.891479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.891479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.771412 (E_RNA) where: Base-Base interactions energy: -383.990 where: short stacking energy: -137.030 Base-Backbone interact. energy: 7.642 local terms energy: -134.423752 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -467.778705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.778705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.586697 (E_RNA) where: Base-Base interactions energy: -350.017 where: short stacking energy: -125.923 Base-Backbone interact. energy: 0.335 local terms energy: -120.904947 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -472.461211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.461211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.033199 (E_RNA) where: Base-Base interactions energy: -360.763 where: short stacking energy: -134.208 Base-Backbone interact. energy: 2.449 local terms energy: -117.718738 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -382.355719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.355719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.362293 (E_RNA) where: Base-Base interactions energy: -292.044 where: short stacking energy: -113.107 Base-Backbone interact. energy: -0.357 local terms energy: -101.962066 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 12.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -592.711592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.711592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.109681 (E_RNA) where: Base-Base interactions energy: -433.840 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.013 local terms energy: -159.256330 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -599.522581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.522581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.948027 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.002 local terms energy: -168.221274 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -51.279 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: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -599.533844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.533844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.732096 (E_RNA) where: Base-Base interactions energy: -432.684 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.001 local terms energy: -167.046677 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -578.141555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.141555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.313566 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.105 local terms energy: -151.084688 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -574.431229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.431229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.003252 (E_RNA) where: Base-Base interactions energy: -414.667 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.163 local terms energy: -160.173615 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -570.433222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.433222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.009727 (E_RNA) where: Base-Base interactions energy: -424.981 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.004 local terms energy: -146.025445 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -49.726 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: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -485.581309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.581309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.179571 (E_RNA) where: Base-Base interactions energy: -364.078 where: short stacking energy: -135.381 Base-Backbone interact. energy: -0.762 local terms energy: -125.339786 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -506.949177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.949177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.128943 (E_RNA) where: Base-Base interactions energy: -377.441 where: short stacking energy: -143.520 Base-Backbone interact. energy: -0.242 local terms energy: -130.445071 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -456.678526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.678526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.404532 (E_RNA) where: Base-Base interactions energy: -343.940 where: short stacking energy: -118.914 Base-Backbone interact. energy: 0.434 local terms energy: -115.706679 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -394.491872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.491872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.796416 (E_RNA) where: Base-Base interactions energy: -280.362 where: short stacking energy: -111.529 Base-Backbone interact. energy: -0.516 local terms energy: -124.918398 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 11.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -592.405991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.405991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.759264 (E_RNA) where: Base-Base interactions energy: -435.771 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.224 local terms energy: -156.764074 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -595.047525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.047525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.751448 (E_RNA) where: Base-Base interactions energy: -433.052 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.398 local terms energy: -162.301121 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -49.654 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: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -592.208749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.208749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.611843 (E_RNA) where: Base-Base interactions energy: -431.064 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.001 local terms energy: -161.546701 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -51.518 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: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -585.171592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.171592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.455555 (E_RNA) where: Base-Base interactions energy: -417.742 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.001 local terms energy: -167.712066 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -562.761616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.761616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.849287 (E_RNA) where: Base-Base interactions energy: -417.808 where: short stacking energy: -154.426 Base-Backbone interact. energy: 0.571 local terms energy: -145.612335 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -48.515 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: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -572.187535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.187535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.726885 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.122 local terms energy: -148.181923 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -47.668 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: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -480.434688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.434688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.877006 (E_RNA) where: Base-Base interactions energy: -352.755 where: short stacking energy: -121.438 Base-Backbone interact. energy: 0.936 local terms energy: -130.057495 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 1.442 (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: 155 Temperature: 1.250000 Total energy: -472.660639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.660639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.399547 (E_RNA) where: Base-Base interactions energy: -351.673 where: short stacking energy: -133.298 Base-Backbone interact. energy: 0.168 local terms energy: -125.894822 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -487.331333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.331333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.284019 (E_RNA) where: Base-Base interactions energy: -359.004 where: short stacking energy: -131.053 Base-Backbone interact. energy: -0.275 local terms energy: -129.004725 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -394.385682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.385682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.844778 (E_RNA) where: Base-Base interactions energy: -287.311 where: short stacking energy: -117.244 Base-Backbone interact. energy: 1.866 local terms energy: -119.399674 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 10.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -602.315151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.315151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.430794 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.239 local terms energy: -166.015183 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.712 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: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -596.853832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.853832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.235194 (E_RNA) where: Base-Base interactions energy: -433.919 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.031 local terms energy: -163.285852 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -51.851 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: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -601.557784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.557784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.687934 (E_RNA) where: Base-Base interactions energy: -435.955 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.005 local terms energy: -165.728148 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -48.541 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: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -575.276532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.276532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.855907 (E_RNA) where: Base-Base interactions energy: -419.186 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.002 local terms energy: -156.667775 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -573.987692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.987692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.248587 (E_RNA) where: Base-Base interactions energy: -433.571 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.042 local terms energy: -140.635887 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -581.041084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.041084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.292011 (E_RNA) where: Base-Base interactions energy: -425.520 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.003 local terms energy: -155.769467 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -477.751830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.751830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.279661 (E_RNA) where: Base-Base interactions energy: -341.435 where: short stacking energy: -129.086 Base-Backbone interact. energy: 2.157 local terms energy: -141.001114 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -463.709468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.709468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.418835 (E_RNA) where: Base-Base interactions energy: -351.733 where: short stacking energy: -133.570 Base-Backbone interact. energy: -0.417 local terms energy: -120.268987 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 8.709 (S_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: 156 Temperature: 1.300000 Total energy: -490.730115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.730115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.217853 (E_RNA) where: Base-Base interactions energy: -371.050 where: short stacking energy: -139.230 Base-Backbone interact. energy: -0.350 local terms energy: -121.818355 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 2.488 (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: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -394.041981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.041981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.544068 (E_RNA) where: Base-Base interactions energy: -295.336 where: short stacking energy: -107.661 Base-Backbone interact. energy: -0.553 local terms energy: -103.655433 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -610.135398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.135398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.388284 (E_RNA) where: Base-Base interactions energy: -443.004 where: short stacking energy: -175.951 Base-Backbone interact. energy: -0.001 local terms energy: -167.382960 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -598.097963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.097963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.171024 (E_RNA) where: Base-Base interactions energy: -432.742 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.007 local terms energy: -165.422947 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.127 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: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -587.055272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.055272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.252992 (E_RNA) where: Base-Base interactions energy: -430.962 where: short stacking energy: -166.461 Base-Backbone interact. energy: 0.063 local terms energy: -156.354011 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -580.744628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.744628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.191581 (E_RNA) where: Base-Base interactions energy: -421.000 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.001 local terms energy: -160.190882 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -49.353 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: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -583.203759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.203759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.313313 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.212 local terms energy: -154.857955 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -571.438126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.438126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.714068 (E_RNA) where: Base-Base interactions energy: -419.006 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.002 local terms energy: -153.880224 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -485.121457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.121457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.546282 (E_RNA) where: Base-Base interactions energy: -351.219 where: short stacking energy: -128.856 Base-Backbone interact. energy: -0.466 local terms energy: -134.860955 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 1.425 (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: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -502.541014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.541014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.375615 (E_RNA) where: Base-Base interactions energy: -379.722 where: short stacking energy: -136.075 Base-Backbone interact. energy: 1.723 local terms energy: -126.375842 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -461.107095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.107095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.720815 (E_RNA) where: Base-Base interactions energy: -350.902 where: short stacking energy: -129.823 Base-Backbone interact. energy: -0.291 local terms energy: -111.528324 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 1.614 (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: 157 Temperature: 1.350000 Total energy: -370.009515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.009515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.435419 (E_RNA) where: Base-Base interactions energy: -271.700 where: short stacking energy: -82.941 Base-Backbone interact. energy: 1.960 local terms energy: -107.695046 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -599.707281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.707281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.823762 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.007 local terms energy: -158.622317 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -50.587 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -605.051979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.051979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.106145 (E_RNA) where: Base-Base interactions energy: -440.180 where: short stacking energy: -175.232 Base-Backbone interact. energy: -0.372 local terms energy: -164.554086 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -584.730974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.730974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.887357 (E_RNA) where: Base-Base interactions energy: -434.553 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.001 local terms energy: -150.333198 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -576.862556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.862556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.155313 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -166.147 Base-Backbone interact. energy: 1.386 local terms energy: -154.396903 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -567.799935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.799935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.141547 (E_RNA) where: Base-Base interactions energy: -413.069 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.316 local terms energy: -155.985407 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -576.921403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.921403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.747174 (E_RNA) where: Base-Base interactions energy: -422.382 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.042 local terms energy: -155.323239 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -487.488619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.488619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.894296 (E_RNA) where: Base-Base interactions energy: -358.222 where: short stacking energy: -138.272 Base-Backbone interact. energy: -0.021 local terms energy: -137.651164 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -479.647726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.647726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.343350 (E_RNA) where: Base-Base interactions energy: -348.893 where: short stacking energy: -136.098 Base-Backbone interact. energy: -0.024 local terms energy: -134.426491 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 3.696 (S_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: 158 Temperature: 1.300000 Total energy: -443.355718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.355718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.354280 (E_RNA) where: Base-Base interactions energy: -341.034 where: short stacking energy: -119.446 Base-Backbone interact. energy: -0.342 local terms energy: -111.977957 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 9.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -378.099360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.099360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.361121 (E_RNA) where: Base-Base interactions energy: -284.316 where: short stacking energy: -103.326 Base-Backbone interact. energy: -0.760 local terms energy: -100.285384 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 7.262 (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: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -601.526322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.526322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.716559 (E_RNA) where: Base-Base interactions energy: -438.257 where: short stacking energy: -171.590 Base-Backbone interact. energy: -0.007 local terms energy: -163.452711 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -588.707641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.707641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.975948 (E_RNA) where: Base-Base interactions energy: -423.953 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.300 local terms energy: -165.401889 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -602.245414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.245414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.645536 (E_RNA) where: Base-Base interactions energy: -437.552 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.003 local terms energy: -165.089978 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -578.465474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.465474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.694632 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.012 local terms energy: -147.734003 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -567.871794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.871794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.334959 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.002 local terms energy: -150.386361 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -567.169253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.169253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.367367 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.788 local terms energy: -147.393395 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -48.403 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: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -485.396982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.396982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.471291 (E_RNA) where: Base-Base interactions energy: -346.735 where: short stacking energy: -134.044 Base-Backbone interact. energy: -0.456 local terms energy: -142.279842 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -465.326641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.326641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.213720 (E_RNA) where: Base-Base interactions energy: -347.522 where: short stacking energy: -126.891 Base-Backbone interact. energy: 4.705 local terms energy: -124.396454 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 1.887 (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: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -487.044095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.044095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.800664 (E_RNA) where: Base-Base interactions energy: -369.608 where: short stacking energy: -134.179 Base-Backbone interact. energy: 0.570 local terms energy: -121.762528 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 3.757 (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: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -366.045362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.045362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.999393 (E_RNA) where: Base-Base interactions energy: -278.796 where: short stacking energy: -98.377 Base-Backbone interact. energy: 1.306 local terms energy: -100.509533 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 11.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -612.769022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.769022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.881280 (E_RNA) where: Base-Base interactions energy: -439.702 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.003 local terms energy: -173.176253 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -597.327238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.327238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.603407 (E_RNA) where: Base-Base interactions energy: -437.067 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.001 local terms energy: -162.893231 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -580.550762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.550762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.798046 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.000 local terms energy: -151.179664 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -581.304959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.304959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.020812 (E_RNA) where: Base-Base interactions energy: -421.779 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.005 local terms energy: -160.236498 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.185 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: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -577.441513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.441513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.665064 (E_RNA) where: Base-Base interactions energy: -416.146 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.041 local terms energy: -161.477376 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -51.213 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: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -578.693021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.693021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.754999 (E_RNA) where: Base-Base interactions energy: -424.925 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.201 local terms energy: -154.132697 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -465.972564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.972564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.742890 (E_RNA) where: Base-Base interactions energy: -349.663 where: short stacking energy: -136.707 Base-Backbone interact. energy: -0.224 local terms energy: -117.856521 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -475.363249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.363249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.161908 (E_RNA) where: Base-Base interactions energy: -356.058 where: short stacking energy: -124.695 Base-Backbone interact. energy: -0.450 local terms energy: -120.653866 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -464.488950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.488950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.121195 (E_RNA) where: Base-Base interactions energy: -331.298 where: short stacking energy: -126.922 Base-Backbone interact. energy: 0.482 local terms energy: -136.305755 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -365.855165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.855165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.841055 (E_RNA) where: Base-Base interactions energy: -259.617 where: short stacking energy: -91.232 Base-Backbone interact. energy: -0.150 local terms energy: -120.074558 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 13.986 (S_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: 161 Temperature: 0.900000 Total energy: -602.312267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.312267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.638320 (E_RNA) where: Base-Base interactions energy: -433.697 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.001 local terms energy: -169.060996 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -595.008266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.008266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.289971 (E_RNA) where: Base-Base interactions energy: -428.731 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.001 local terms energy: -166.558311 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -51.547 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: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -586.052488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.052488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.216871 (E_RNA) where: Base-Base interactions energy: -428.977 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.010 local terms energy: -158.312792 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -573.592393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.592393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.756817 (E_RNA) where: Base-Base interactions energy: -410.567 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.002 local terms energy: -163.188206 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -49.838 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: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -570.675659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.675659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.943098 (E_RNA) where: Base-Base interactions energy: -423.562 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.006 local terms energy: -147.375558 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -48.538 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: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -563.746439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.746439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.461509 (E_RNA) where: Base-Base interactions energy: -413.128 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.296 local terms energy: -151.037698 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -450.560855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.560855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.593631 (E_RNA) where: Base-Base interactions energy: -336.782 where: short stacking energy: -121.568 Base-Backbone interact. energy: 5.751 local terms energy: -124.563248 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -480.383072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.383072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.351120 (E_RNA) where: Base-Base interactions energy: -360.303 where: short stacking energy: -133.971 Base-Backbone interact. energy: 1.034 local terms energy: -122.081710 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -456.846887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.846887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.463442 (E_RNA) where: Base-Base interactions energy: -348.425 where: short stacking energy: -137.056 Base-Backbone interact. energy: -0.015 local terms energy: -112.023552 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -390.678332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.678332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.416290 (E_RNA) where: Base-Base interactions energy: -298.435 where: short stacking energy: -106.184 Base-Backbone interact. energy: -0.071 local terms energy: -104.093507 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 11.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -602.386054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.386054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.520226 (E_RNA) where: Base-Base interactions energy: -438.876 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.001 local terms energy: -163.676601 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -596.384343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.384343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.519921 (E_RNA) where: Base-Base interactions energy: -432.504 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.002 local terms energy: -165.550521 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -590.215901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.215901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.518227 (E_RNA) where: Base-Base interactions energy: -434.102 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.042 local terms energy: -156.374441 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -578.675391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.675391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.465618 (E_RNA) where: Base-Base interactions energy: -428.551 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.001 local terms energy: -150.913699 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -572.040046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.040046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.584643 (E_RNA) where: Base-Base interactions energy: -425.256 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.005 local terms energy: -147.383399 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -565.641055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.641055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.079822 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.024 local terms energy: -150.444657 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -49.904 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: 162 Temperature: 1.200000 Total energy: -501.238868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.238868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.003834 (E_RNA) where: Base-Base interactions energy: -376.086 where: short stacking energy: -138.695 Base-Backbone interact. energy: 0.379 local terms energy: -126.296281 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -451.322694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.322694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.669781 (E_RNA) where: Base-Base interactions energy: -332.263 where: short stacking energy: -113.287 Base-Backbone interact. energy: -0.400 local terms energy: -125.006603 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -479.709855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.709855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.888218 (E_RNA) where: Base-Base interactions energy: -357.034 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.379 local terms energy: -125.475501 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -406.704040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.704040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.109288 (E_RNA) where: Base-Base interactions energy: -294.063 where: short stacking energy: -99.083 Base-Backbone interact. energy: 2.907 local terms energy: -124.953182 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -602.207536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.207536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.741565 (E_RNA) where: Base-Base interactions energy: -432.384 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.452 local terms energy: -169.905658 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -51.312 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: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -593.160207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.160207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.962651 (E_RNA) where: Base-Base interactions energy: -434.134 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.005 local terms energy: -160.147482 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -590.029169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.029169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188722 (E_RNA) where: Base-Base interactions energy: -423.015 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.240 local terms energy: -167.071014 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -585.062004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.062004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.607891 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.057 local terms energy: -161.052149 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.155 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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -585.721472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.721472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.986200 (E_RNA) where: Base-Base interactions energy: -421.332 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.001 local terms energy: -164.653835 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -48.802 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: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -570.476603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.476603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.778952 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.283 local terms energy: -146.105745 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -504.495724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.495724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.574710 (E_RNA) where: Base-Base interactions energy: -360.657 where: short stacking energy: -135.099 Base-Backbone interact. energy: 1.567 local terms energy: -146.484482 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -36.396 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: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -489.324000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.324000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.795822 (E_RNA) where: Base-Base interactions energy: -369.144 where: short stacking energy: -132.933 Base-Backbone interact. energy: -2.004 local terms energy: -119.648050 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -432.566246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.566246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.336342 (E_RNA) where: Base-Base interactions energy: -310.539 where: short stacking energy: -115.342 Base-Backbone interact. energy: -0.212 local terms energy: -128.584881 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 6.770 (S_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: 163 Temperature: 1.350000 Total energy: -363.074646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.074646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.136336 (E_RNA) where: Base-Base interactions energy: -269.646 where: short stacking energy: -86.483 Base-Backbone interact. energy: -0.570 local terms energy: -101.919577 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -21.493 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -601.506533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.506533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.794465 (E_RNA) where: Base-Base interactions energy: -435.509 where: short stacking energy: -170.612 Base-Backbone interact. energy: -0.002 local terms energy: -166.284213 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -52.376 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: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -598.923572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.923572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.477988 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.002 local terms energy: -168.955409 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -580.666196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.666196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.864019 (E_RNA) where: Base-Base interactions energy: -426.522 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.004 local terms energy: -154.338096 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -581.134756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.134756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.511373 (E_RNA) where: Base-Base interactions energy: -420.017 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.053 local terms energy: -161.441351 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -49.448 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: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -577.960084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.960084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.131201 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -157.480 Base-Backbone interact. energy: -0.002 local terms energy: -153.268356 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -568.745213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.745213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.321010 (E_RNA) where: Base-Base interactions energy: -419.205 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.001 local terms energy: -150.114999 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -489.832560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.832560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.976943 (E_RNA) where: Base-Base interactions energy: -362.173 where: short stacking energy: -138.661 Base-Backbone interact. energy: -0.026 local terms energy: -129.778612 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 2.144 (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: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -496.304449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.304449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.034806 (E_RNA) where: Base-Base interactions energy: -373.309 where: short stacking energy: -138.710 Base-Backbone interact. energy: 1.829 local terms energy: -128.554496 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -383.196395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.196395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.229419 (E_RNA) where: Base-Base interactions energy: -291.323 where: short stacking energy: -110.439 Base-Backbone interact. energy: 2.479 local terms energy: -104.385047 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 10.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -428.494520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.494520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.568175 (E_RNA) where: Base-Base interactions energy: -304.880 where: short stacking energy: -117.159 Base-Backbone interact. energy: 1.068 local terms energy: -133.755874 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 9.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -600.106752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.106752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.398889 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.001 local terms energy: -167.037878 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -50.665 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: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -602.861789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.861789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.097117 (E_RNA) where: Base-Base interactions energy: -434.299 where: short stacking energy: -173.470 Base-Backbone interact. energy: -0.000 local terms energy: -169.021947 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -585.068379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.068379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.290773 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.712 local terms energy: -158.581210 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -48.880 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: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -579.091821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.091821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.339029 (E_RNA) where: Base-Base interactions energy: -422.109 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.003 local terms energy: -157.227014 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -49.744 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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -574.784009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.784009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.383555 (E_RNA) where: Base-Base interactions energy: -419.770 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.172 local terms energy: -155.441915 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -48.782 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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -572.145161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.145161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.362429 (E_RNA) where: Base-Base interactions energy: -420.908 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.047 local terms energy: -151.407273 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -47.680 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: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -504.975949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.975949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.392140 (E_RNA) where: Base-Base interactions energy: -373.801 where: short stacking energy: -139.593 Base-Backbone interact. energy: 2.425 local terms energy: -135.016279 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -487.851717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.851717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.299324 (E_RNA) where: Base-Base interactions energy: -364.627 where: short stacking energy: -128.775 Base-Backbone interact. energy: 0.086 local terms energy: -126.758835 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 3.448 (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: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -354.355755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.355755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.392711 (E_RNA) where: Base-Base interactions energy: -261.126 where: short stacking energy: -81.234 Base-Backbone interact. energy: -0.327 local terms energy: -100.941127 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -426.893255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.893255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.733420 (E_RNA) where: Base-Base interactions energy: -338.302 where: short stacking energy: -129.135 Base-Backbone interact. energy: 0.828 local terms energy: -106.259355 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 16.840 (S_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: 166 Temperature: 0.900000 Total energy: -600.890826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.890826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.015562 (E_RNA) where: Base-Base interactions energy: -435.050 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.123 local terms energy: -166.020392 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -597.906341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.906341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.358818 (E_RNA) where: Base-Base interactions energy: -433.602 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.291 local terms energy: -164.465632 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -51.073 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: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -584.720317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.720317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.205083 (E_RNA) where: Base-Base interactions energy: -430.288 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.011 local terms energy: -154.906153 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -577.167010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.167010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.516173 (E_RNA) where: Base-Base interactions energy: -419.139 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.002 local terms energy: -158.374584 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -570.596405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.596405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.969334 (E_RNA) where: Base-Base interactions energy: -422.698 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.157 local terms energy: -148.114349 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -566.957580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.957580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.518371 (E_RNA) where: Base-Base interactions energy: -411.667 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.007 local terms energy: -156.099957 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -499.093441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.093441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.038336 (E_RNA) where: Base-Base interactions energy: -360.302 where: short stacking energy: -138.299 Base-Backbone interact. energy: 0.123 local terms energy: -141.858736 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -502.285548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.285548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.963273 (E_RNA) where: Base-Base interactions energy: -378.127 where: short stacking energy: -138.614 Base-Backbone interact. energy: 1.074 local terms energy: -125.909945 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -459.306544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.306544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.522803 (E_RNA) where: Base-Base interactions energy: -351.981 where: short stacking energy: -136.946 Base-Backbone interact. energy: 1.206 local terms energy: -111.747822 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -348.330509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.330509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.987050 (E_RNA) where: Base-Base interactions energy: -249.373 where: short stacking energy: -91.531 Base-Backbone interact. energy: 1.555 local terms energy: -107.169743 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -598.424167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.424167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.013973 (E_RNA) where: Base-Base interactions energy: -437.512 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.644 local terms energy: -160.857571 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -596.090295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.090295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.371003 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.001 local terms energy: -161.004571 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -577.611840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.611840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.019451 (E_RNA) where: Base-Base interactions energy: -434.826 where: short stacking energy: -170.102 Base-Backbone interact. energy: -0.007 local terms energy: -143.186198 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -48.578 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: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -584.125485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.125485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.308194 (E_RNA) where: Base-Base interactions energy: -425.808 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.123 local terms energy: -158.377801 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -572.973823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.973823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.206238 (E_RNA) where: Base-Base interactions energy: -415.212 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.002 local terms energy: -157.992729 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -47.976 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: 167 Temperature: 1.150000 Total energy: -582.212991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.212991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.497007 (E_RNA) where: Base-Base interactions energy: -423.025 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.001 local terms energy: -159.470447 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -50.274 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: 167 Temperature: 1.200000 Total energy: -515.148835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.148835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.938795 (E_RNA) where: Base-Base interactions energy: -375.656 where: short stacking energy: -135.656 Base-Backbone interact. energy: 0.023 local terms energy: -144.306037 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -462.025687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.025687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.474818 (E_RNA) where: Base-Base interactions energy: -337.725 where: short stacking energy: -116.805 Base-Backbone interact. energy: 0.293 local terms energy: -131.545281 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -500.241854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.241854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.042263 (E_RNA) where: Base-Base interactions energy: -378.824 where: short stacking energy: -136.618 Base-Backbone interact. energy: -0.141 local terms energy: -122.077425 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -6.375 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -369.461554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.461554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.718059 (E_RNA) where: Base-Base interactions energy: -276.389 where: short stacking energy: -93.725 Base-Backbone interact. energy: 1.192 local terms energy: -103.521248 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 9.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -605.710949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.710949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.167622 (E_RNA) where: Base-Base interactions energy: -436.129 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.000 local terms energy: -170.037898 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -597.996653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.996653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.187407 (E_RNA) where: Base-Base interactions energy: -433.799 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.609 local terms energy: -164.479868 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -586.407437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.407437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.967413 (E_RNA) where: Base-Base interactions energy: -424.773 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.051 local terms energy: -162.143223 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -577.869698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.869698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.002541 (E_RNA) where: Base-Base interactions energy: -415.689 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.741 local terms energy: -162.391600 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -567.675757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.675757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.225376 (E_RNA) where: Base-Base interactions energy: -408.925 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.004 local terms energy: -163.196618 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.899 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -560.201448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.201448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.648293 (E_RNA) where: Base-Base interactions energy: -410.670 where: short stacking energy: -156.924 Base-Backbone interact. energy: 0.489 local terms energy: -150.467254 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -48.830 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: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -514.508096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.508096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.544795 (E_RNA) where: Base-Base interactions energy: -375.220 where: short stacking energy: -141.282 Base-Backbone interact. energy: 0.479 local terms energy: -140.804060 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -41.766 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: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -465.408334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.408334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.599955 (E_RNA) where: Base-Base interactions energy: -343.980 where: short stacking energy: -123.437 Base-Backbone interact. energy: -0.305 local terms energy: -126.812494 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -492.948142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.948142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.831750 (E_RNA) where: Base-Base interactions energy: -368.890 where: short stacking energy: -139.371 Base-Backbone interact. energy: 0.119 local terms energy: -125.060518 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -38.464 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: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -361.513183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.513183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.786979 (E_RNA) where: Base-Base interactions energy: -265.977 where: short stacking energy: -90.441 Base-Backbone interact. energy: 0.682 local terms energy: -104.492706 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 8.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -603.204765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.204765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.366977 (E_RNA) where: Base-Base interactions energy: -434.309 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.123 local terms energy: -168.935046 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -51.580 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: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -602.360466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.360466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.474711 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.122 local terms energy: -170.267405 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -590.549049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.549049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.038917 (E_RNA) where: Base-Base interactions energy: -434.601 where: short stacking energy: -167.367 Base-Backbone interact. energy: 0.002 local terms energy: -156.440581 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.282 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: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -574.114589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.114589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.317474 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.010 local terms energy: -155.098192 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.361 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -575.199676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.199676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.878174 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.046 local terms energy: -153.465692 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -571.688275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.688275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.165537 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.000 local terms energy: -155.232776 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -520.538234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.538234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.565382 (E_RNA) where: Base-Base interactions energy: -384.912 where: short stacking energy: -135.412 Base-Backbone interact. energy: -2.040 local terms energy: -134.612712 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -507.396581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.396581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.270183 (E_RNA) where: Base-Base interactions energy: -381.110 where: short stacking energy: -141.185 Base-Backbone interact. energy: -0.471 local terms energy: -126.688734 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -40.036 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: 169 Temperature: 1.300000 Total energy: -455.599395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.599395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.139558 (E_RNA) where: Base-Base interactions energy: -357.906 where: short stacking energy: -124.372 Base-Backbone interact. energy: 3.755 local terms energy: -103.988908 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -361.815337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.815337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.343250 (E_RNA) where: Base-Base interactions energy: -260.094 where: short stacking energy: -100.837 Base-Backbone interact. energy: 1.832 local terms energy: -112.081611 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -606.383801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.383801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.592661 (E_RNA) where: Base-Base interactions energy: -440.803 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.000 local terms energy: -166.879442 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -598.619090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.619090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.980241 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -170.361 Base-Backbone interact. energy: -0.030 local terms energy: -170.436887 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -590.433636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.433636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.767081 (E_RNA) where: Base-Base interactions energy: -430.981 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.041 local terms energy: -160.652124 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -590.189563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.189563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.384173 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.038 local terms energy: -157.666943 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -580.745194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.745194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.067521 (E_RNA) where: Base-Base interactions energy: -422.616 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.000 local terms energy: -158.451338 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -50.717 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: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -573.762234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.762234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.413034 (E_RNA) where: Base-Base interactions energy: -430.807 where: short stacking energy: -169.441 Base-Backbone interact. energy: -0.000 local terms energy: -143.605676 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -514.699433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.699433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.342938 (E_RNA) where: Base-Base interactions energy: -376.325 where: short stacking energy: -143.901 Base-Backbone interact. energy: 0.104 local terms energy: -139.121807 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -500.632917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.632917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.717816 (E_RNA) where: Base-Base interactions energy: -364.604 where: short stacking energy: -136.392 Base-Backbone interact. energy: 0.095 local terms energy: -137.209381 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -454.812665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.812665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.178059 (E_RNA) where: Base-Base interactions energy: -338.001 where: short stacking energy: -119.458 Base-Backbone interact. energy: 1.751 local terms energy: -121.927746 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -351.572240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.572240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.219853 (E_RNA) where: Base-Base interactions energy: -254.014 where: short stacking energy: -84.491 Base-Backbone interact. energy: 0.253 local terms energy: -110.459020 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 12.648 (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: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -602.609168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.609168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.729206 (E_RNA) where: Base-Base interactions energy: -439.395 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.002 local terms energy: -163.579110 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -596.177244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.177244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.518239 (E_RNA) where: Base-Base interactions energy: -436.648 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.156 local terms energy: -161.178602 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -587.133019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.133019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.176190 (E_RNA) where: Base-Base interactions energy: -439.953 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.001 local terms energy: -147.221448 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.007 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: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -588.692408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.692408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.240048 (E_RNA) where: Base-Base interactions energy: -432.281 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.001 local terms energy: -156.957811 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -582.539986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.539986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.595553 (E_RNA) where: Base-Base interactions energy: -429.300 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.013 local terms energy: -153.283080 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -50.044 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: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -570.266011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.266011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.874087 (E_RNA) where: Base-Base interactions energy: -419.128 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.123 local terms energy: -151.623016 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -512.285603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.285603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.381321 (E_RNA) where: Base-Base interactions energy: -374.539 where: short stacking energy: -141.607 Base-Backbone interact. energy: -0.401 local terms energy: -139.441526 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 2.096 (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: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -516.043450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.043450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.152007 (E_RNA) where: Base-Base interactions energy: -385.891 where: short stacking energy: -146.224 Base-Backbone interact. energy: 4.205 local terms energy: -135.465783 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -445.271019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.271019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.649946 (E_RNA) where: Base-Base interactions energy: -343.450 where: short stacking energy: -124.310 Base-Backbone interact. energy: 1.045 local terms energy: -110.940271 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -28.158 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -347.242681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.242681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.882579 (E_RNA) where: Base-Base interactions energy: -263.966 where: short stacking energy: -95.780 Base-Backbone interact. energy: 3.632 local terms energy: -98.548476 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 11.640 (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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -602.307611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.307611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.530376 (E_RNA) where: Base-Base interactions energy: -436.517 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.096 local terms energy: -165.917060 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -49.317 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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -601.336282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.336282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.492764 (E_RNA) where: Base-Base interactions energy: -431.695 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.162 local terms energy: -169.636430 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -51.650 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: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -581.660668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.660668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.891878 (E_RNA) where: Base-Base interactions energy: -425.802 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.000 local terms energy: -156.089231 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -573.653622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.653622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.974573 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.001 local terms energy: -150.853573 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -574.407443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.407443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.652014 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.011 local terms energy: -148.212484 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -577.017436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.017436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.347907 (E_RNA) where: Base-Base interactions energy: -425.845 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.003 local terms energy: -151.499157 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -513.962807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.962807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.087655 (E_RNA) where: Base-Base interactions energy: -371.342 where: short stacking energy: -145.747 Base-Backbone interact. energy: -0.120 local terms energy: -143.625673 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 1.125 (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: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -497.965214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.965214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.292001 (E_RNA) where: Base-Base interactions energy: -355.685 where: short stacking energy: -138.083 Base-Backbone interact. energy: 1.190 local terms energy: -146.796808 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 3.327 (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: 172 Temperature: 1.300000 Total energy: -444.908141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.908141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.160831 (E_RNA) where: Base-Base interactions energy: -331.242 where: short stacking energy: -120.465 Base-Backbone interact. energy: -0.437 local terms energy: -120.797790 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -342.798540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.798540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.015229 (E_RNA) where: Base-Base interactions energy: -258.943 where: short stacking energy: -94.170 Base-Backbone interact. energy: -1.069 local terms energy: -101.106599 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 15.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -600.690750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.690750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.858026 (E_RNA) where: Base-Base interactions energy: -437.273 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.009 local terms energy: -164.224380 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -596.566864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.566864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.919717 (E_RNA) where: Base-Base interactions energy: -438.504 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.042 local terms energy: -158.373799 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -50.881 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: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -588.193104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.193104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.590446 (E_RNA) where: Base-Base interactions energy: -430.106 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.001 local terms energy: -158.483703 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -51.433 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: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -590.161552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.161552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.267012 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -165.549 Base-Backbone interact. energy: -0.419 local terms energy: -160.956620 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -567.771729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.771729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.529185 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -158.462 Base-Backbone interact. energy: -0.012 local terms energy: -154.955761 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -565.668620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.668620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.263253 (E_RNA) where: Base-Base interactions energy: -420.746 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.002 local terms energy: -145.515636 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -50.460 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: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -525.743209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.743209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.526202 (E_RNA) where: Base-Base interactions energy: -387.328 where: short stacking energy: -148.125 Base-Backbone interact. energy: 0.192 local terms energy: -140.389892 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -501.825203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.825203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.864299 (E_RNA) where: Base-Base interactions energy: -379.411 where: short stacking energy: -138.654 Base-Backbone interact. energy: -0.685 local terms energy: -125.768122 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -458.421053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.421053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.803413 (E_RNA) where: Base-Base interactions energy: -355.690 where: short stacking energy: -136.546 Base-Backbone interact. energy: 1.236 local terms energy: -109.349664 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -360.412525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.412525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.024475 (E_RNA) where: Base-Base interactions energy: -262.353 where: short stacking energy: -89.291 Base-Backbone interact. energy: -0.519 local terms energy: -106.153115 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 8.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -598.858256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.858256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.955152 (E_RNA) where: Base-Base interactions energy: -442.554 where: short stacking energy: -171.980 Base-Backbone interact. energy: -0.005 local terms energy: -156.977543 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -595.041212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.041212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.257933 (E_RNA) where: Base-Base interactions energy: -428.730 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.575 local terms energy: -165.953253 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -578.405323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.405323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.676138 (E_RNA) where: Base-Base interactions energy: -432.552 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.003 local terms energy: -146.734789 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -577.040856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.040856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.628632 (E_RNA) where: Base-Base interactions energy: -417.094 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.011 local terms energy: -162.734267 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -585.081871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.081871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.319809 (E_RNA) where: Base-Base interactions energy: -430.503 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.004 local terms energy: -154.812766 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -569.332000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.332000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.495383 (E_RNA) where: Base-Base interactions energy: -417.464 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.406 local terms energy: -152.625769 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 1.163 (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: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -493.472438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.472438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.396038 (E_RNA) where: Base-Base interactions energy: -375.668 where: short stacking energy: -139.173 Base-Backbone interact. energy: 0.587 local terms energy: -119.315009 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -6.860 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -521.934965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.934965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.041086 (E_RNA) where: Base-Base interactions energy: -388.449 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.215 local terms energy: -134.377547 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -468.119904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.119904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.699067 (E_RNA) where: Base-Base interactions energy: -351.120 where: short stacking energy: -124.533 Base-Backbone interact. energy: 0.639 local terms energy: -120.217763 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -343.924600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.924600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.163394 (E_RNA) where: Base-Base interactions energy: -256.516 where: short stacking energy: -105.816 Base-Backbone interact. energy: -0.321 local terms energy: -103.326746 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 16.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -606.959645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.959645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.545340 (E_RNA) where: Base-Base interactions energy: -442.778 where: short stacking energy: -174.396 Base-Backbone interact. energy: -0.047 local terms energy: -164.927691 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -595.412244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.412244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.072369 (E_RNA) where: Base-Base interactions energy: -440.109 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.095 local terms energy: -155.868415 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -591.928689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.928689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.976992 (E_RNA) where: Base-Base interactions energy: -440.700 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.002 local terms energy: -151.275121 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -48.803 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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -590.574185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.574185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.024944 (E_RNA) where: Base-Base interactions energy: -429.849 where: short stacking energy: -172.489 Base-Backbone interact. energy: -0.009 local terms energy: -161.899485 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -577.243696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.243696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.869623 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.029 local terms energy: -157.539584 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -51.492 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: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -572.441068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.441068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.554845 (E_RNA) where: Base-Base interactions energy: -424.901 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.008 local terms energy: -147.645863 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -49.802 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: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -504.325007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.325007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.231265 (E_RNA) where: Base-Base interactions energy: -366.696 where: short stacking energy: -144.631 Base-Backbone interact. energy: -0.051 local terms energy: -140.513958 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -537.426007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.426007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.280610 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -141.912 Base-Backbone interact. energy: -0.532 local terms energy: -148.429790 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -39.315 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: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -473.968495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.968495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.461014 (E_RNA) where: Base-Base interactions energy: -351.542 where: short stacking energy: -135.181 Base-Backbone interact. energy: -0.621 local terms energy: -127.298262 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -312.369907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.369907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.594958 (E_RNA) where: Base-Base interactions energy: -213.457 where: short stacking energy: -82.823 Base-Backbone interact. energy: -0.791 local terms energy: -109.346233 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 11.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -601.614178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.614178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.802742 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.003 local terms energy: -163.752501 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -593.188866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.188866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.636539 (E_RNA) where: Base-Base interactions energy: -432.468 where: short stacking energy: -170.567 Base-Backbone interact. energy: 0.084 local terms energy: -161.496309 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -597.302566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.302566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.562604 (E_RNA) where: Base-Base interactions energy: -434.236 where: short stacking energy: -173.181 Base-Backbone interact. energy: -0.010 local terms energy: -163.317588 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -51.412 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: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -590.723484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.723484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.094089 (E_RNA) where: Base-Base interactions energy: -435.670 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.004 local terms energy: -155.419755 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -577.806423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.806423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.290558 (E_RNA) where: Base-Base interactions energy: -417.563 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.871 local terms energy: -159.856984 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -50.274 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: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -570.786975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.786975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.840387 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.001 local terms energy: -151.925667 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -48.120 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: 176 Temperature: 1.200000 Total energy: -539.566774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.566774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.810727 (E_RNA) where: Base-Base interactions energy: -397.654 where: short stacking energy: -145.862 Base-Backbone interact. energy: -0.880 local terms energy: -141.276349 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -39.760 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: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -492.842524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.842524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.323342 (E_RNA) where: Base-Base interactions energy: -368.379 where: short stacking energy: -138.565 Base-Backbone interact. energy: -0.304 local terms energy: -129.647336 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -475.850790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.850790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.744503 (E_RNA) where: Base-Base interactions energy: -359.795 where: short stacking energy: -130.602 Base-Backbone interact. energy: -0.368 local terms energy: -117.545771 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -323.359113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.359113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.934999 (E_RNA) where: Base-Base interactions energy: -241.732 where: short stacking energy: -86.281 Base-Backbone interact. energy: -0.035 local terms energy: -89.167701 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 7.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -604.861440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.861440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.906826 (E_RNA) where: Base-Base interactions energy: -443.721 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.284 local terms energy: -160.901509 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -50.017 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: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -592.150817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.150817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.348555 (E_RNA) where: Base-Base interactions energy: -428.205 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.001 local terms energy: -166.430881 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -587.496295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.496295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.643112 (E_RNA) where: Base-Base interactions energy: -433.234 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.008 local terms energy: -154.400960 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -578.017947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.017947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.205528 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.010 local terms energy: -144.611868 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -576.592194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.592194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.205748 (E_RNA) where: Base-Base interactions energy: -417.624 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.000 local terms energy: -159.581702 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -572.088579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.088579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.406409 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.006 local terms energy: -143.597389 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -50.473 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: 177 Temperature: 1.200000 Total energy: -532.391601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.391601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.004235 (E_RNA) where: Base-Base interactions energy: -394.626 where: short stacking energy: -141.689 Base-Backbone interact. energy: 1.415 local terms energy: -139.793125 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -457.072988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.072988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.476448 (E_RNA) where: Base-Base interactions energy: -330.682 where: short stacking energy: -126.639 Base-Backbone interact. energy: 2.218 local terms energy: -131.858141 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -478.651558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.651558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.914729 (E_RNA) where: Base-Base interactions energy: -362.942 where: short stacking energy: -136.909 Base-Backbone interact. energy: 1.795 local terms energy: -118.767549 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -358.606341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.606341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.319048 (E_RNA) where: Base-Base interactions energy: -272.252 where: short stacking energy: -87.123 Base-Backbone interact. energy: 0.219 local terms energy: -95.964599 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -10.450 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 8.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -602.332367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.332367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.739848 (E_RNA) where: Base-Base interactions energy: -429.858 where: short stacking energy: -168.518 Base-Backbone interact. energy: -0.611 local terms energy: -172.271099 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -594.614183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.614183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.850721 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.002 local terms energy: -160.259991 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -580.901507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.901507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.340356 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.015 local terms energy: -147.612720 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -48.186 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: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -578.251902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.251902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.409011 (E_RNA) where: Base-Base interactions energy: -423.351 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.001 local terms energy: -155.056847 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -48.557 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: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -572.483888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.483888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.678797 (E_RNA) where: Base-Base interactions energy: -433.110 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.008 local terms energy: -139.560477 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -562.157002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.157002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.599632 (E_RNA) where: Base-Base interactions energy: -414.264 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.001 local terms energy: -148.334605 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -49.355 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: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -543.161917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.161917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.807373 (E_RNA) where: Base-Base interactions energy: -411.559 where: short stacking energy: -144.483 Base-Backbone interact. energy: 0.179 local terms energy: -132.427546 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -42.547 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: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -479.411837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.411837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.712878 (E_RNA) where: Base-Base interactions energy: -369.526 where: short stacking energy: -136.111 Base-Backbone interact. energy: 2.189 local terms energy: -115.375347 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -491.018469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.018469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.007005 (E_RNA) where: Base-Base interactions energy: -361.282 where: short stacking energy: -133.251 Base-Backbone interact. energy: 1.712 local terms energy: -135.196988 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -360.881459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.881459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.825299 (E_RNA) where: Base-Base interactions energy: -272.335 where: short stacking energy: -92.702 Base-Backbone interact. energy: -0.693 local terms energy: -97.797579 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -11.529 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -609.242433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.242433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.669057 (E_RNA) where: Base-Base interactions energy: -436.047 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.123 local terms energy: -173.498575 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -50.217 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: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -592.799557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.799557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.902213 (E_RNA) where: Base-Base interactions energy: -430.426 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.003 local terms energy: -162.527436 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -589.107663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.107663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.219714 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.001 local terms energy: -167.618099 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -575.941527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.941527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.077706 (E_RNA) where: Base-Base interactions energy: -425.993 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.011 local terms energy: -150.074311 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -588.295863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.295863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.602856 (E_RNA) where: Base-Base interactions energy: -428.497 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.010 local terms energy: -160.095756 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -52.205 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: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -575.166286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.166286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.706757 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -169.439 Base-Backbone interact. energy: -0.035 local terms energy: -149.256939 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -538.344056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.344056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.438129 (E_RNA) where: Base-Base interactions energy: -398.570 where: short stacking energy: -148.483 Base-Backbone interact. energy: -0.120 local terms energy: -140.748460 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -497.867273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.867273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.602198 (E_RNA) where: Base-Base interactions energy: -381.721 where: short stacking energy: -140.231 Base-Backbone interact. energy: 5.513 local terms energy: -122.394543 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -35.390 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: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -485.616389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.616389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.603609 (E_RNA) where: Base-Base interactions energy: -353.402 where: short stacking energy: -132.537 Base-Backbone interact. energy: 0.936 local terms energy: -134.692168 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -378.376858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.376858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.427459 (E_RNA) where: Base-Base interactions energy: -280.712 where: short stacking energy: -102.158 Base-Backbone interact. energy: -0.310 local terms energy: -106.405296 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 9.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -602.650543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.650543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.928377 (E_RNA) where: Base-Base interactions energy: -435.113 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.001 local terms energy: -168.058953 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -605.533658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.533658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.004141 (E_RNA) where: Base-Base interactions energy: -436.428 where: short stacking energy: -173.022 Base-Backbone interact. energy: -0.042 local terms energy: -169.533882 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -583.917485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.917485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.069095 (E_RNA) where: Base-Base interactions energy: -424.814 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.263 local terms energy: -158.992103 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -595.736764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.295714 (E_RNA) where: Base-Base interactions energy: -428.750 where: short stacking energy: -171.125 Base-Backbone interact. energy: -0.000 local terms energy: -167.545169 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -582.939539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.939539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.454347 (E_RNA) where: Base-Base interactions energy: -424.785 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.000 local terms energy: -159.332465 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -573.104258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.104258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.140717 (E_RNA) where: Base-Base interactions energy: -422.626 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.163 local terms energy: -150.351247 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -51.052 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: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -541.304314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.304314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.131314 (E_RNA) where: Base-Base interactions energy: -400.053 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.040 local terms energy: -142.037703 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -513.839535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.839535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.216842 (E_RNA) where: Base-Base interactions energy: -375.697 where: short stacking energy: -139.734 Base-Backbone interact. energy: 0.546 local terms energy: -142.066031 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -509.531743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.531743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.678010 (E_RNA) where: Base-Base interactions energy: -381.786 where: short stacking energy: -138.835 Base-Backbone interact. energy: 0.651 local terms energy: -129.543811 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -365.409173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.409173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.868265 (E_RNA) where: Base-Base interactions energy: -274.209 where: short stacking energy: -87.033 Base-Backbone interact. energy: 1.985 local terms energy: -99.644286 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -606.870913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.870913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.908521 (E_RNA) where: Base-Base interactions energy: -444.405 where: short stacking energy: -175.527 Base-Backbone interact. energy: -0.007 local terms energy: -163.495730 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -605.881760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.881760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.094505 (E_RNA) where: Base-Base interactions energy: -440.417 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.017 local terms energy: -165.660616 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -577.457419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.457419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.846075 (E_RNA) where: Base-Base interactions energy: -410.896 where: short stacking energy: -154.609 Base-Backbone interact. energy: -0.218 local terms energy: -166.732178 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -50.074 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: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -573.144612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.144612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.383575 (E_RNA) where: Base-Base interactions energy: -422.302 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.042 local terms energy: -151.039266 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -49.154 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: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -572.322784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.322784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.571980 (E_RNA) where: Base-Base interactions energy: -416.364 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.001 local terms energy: -156.206719 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -49.538 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: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -556.713786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.713786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.858636 (E_RNA) where: Base-Base interactions energy: -409.638 where: short stacking energy: -149.633 Base-Backbone interact. energy: 0.895 local terms energy: -148.115070 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -567.049906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.049906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.605021 (E_RNA) where: Base-Base interactions energy: -407.363 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.002 local terms energy: -160.240311 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -503.589428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.589428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.244733 (E_RNA) where: Base-Base interactions energy: -379.449 where: short stacking energy: -142.905 Base-Backbone interact. energy: -1.431 local terms energy: -123.365678 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -499.608662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.608662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.217993 (E_RNA) where: Base-Base interactions energy: -376.438 where: short stacking energy: -141.901 Base-Backbone interact. energy: -0.439 local terms energy: -124.341516 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 1.609 (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: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -405.902280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.902280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.782782 (E_RNA) where: Base-Base interactions energy: -302.215 where: short stacking energy: -114.794 Base-Backbone interact. energy: 0.139 local terms energy: -114.706354 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 10.881 (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: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -607.680562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.680562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.885464 (E_RNA) where: Base-Base interactions energy: -439.128 where: short stacking energy: -172.876 Base-Backbone interact. energy: -0.001 local terms energy: -169.668628 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -587.557549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.557549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.834650 (E_RNA) where: Base-Base interactions energy: -424.014 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.239 local terms energy: -164.064017 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -589.428827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.428827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.823224 (E_RNA) where: Base-Base interactions energy: -437.943 where: short stacking energy: -174.372 Base-Backbone interact. energy: -0.001 local terms energy: -151.878760 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -572.783278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.783278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.103621 (E_RNA) where: Base-Base interactions energy: -425.988 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.008 local terms energy: -147.107869 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -585.867636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.867636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.259837 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.043 local terms energy: -162.089855 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -50.797 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: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -550.684187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.684187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.169451 (E_RNA) where: Base-Base interactions energy: -404.097 where: short stacking energy: -146.197 Base-Backbone interact. energy: -0.015 local terms energy: -147.411573 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -569.605169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.605169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.988799 (E_RNA) where: Base-Base interactions energy: -430.159 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.174 local terms energy: -139.655275 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -511.980949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.980949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.440191 (E_RNA) where: Base-Base interactions energy: -382.258 where: short stacking energy: -142.566 Base-Backbone interact. energy: -1.262 local terms energy: -128.920359 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -502.158567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.158567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.957855 (E_RNA) where: Base-Base interactions energy: -382.207 where: short stacking energy: -140.461 Base-Backbone interact. energy: 3.058 local terms energy: -124.809145 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 1.799 (S_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: 182 Temperature: 1.350000 Total energy: -422.093143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.093143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.782612 (E_RNA) where: Base-Base interactions energy: -323.088 where: short stacking energy: -119.960 Base-Backbone interact. energy: 0.088 local terms energy: -104.782301 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -599.133205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.133205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.379628 (E_RNA) where: Base-Base interactions energy: -430.742 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.001 local terms energy: -169.395990 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -593.649771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.649771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.886837 (E_RNA) where: Base-Base interactions energy: -425.435 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.000 local terms energy: -168.451841 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -590.125072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.125072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.444580 (E_RNA) where: Base-Base interactions energy: -434.682 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.003 local terms energy: -155.759931 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -51.145 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: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -575.824507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.824507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.082010 (E_RNA) where: Base-Base interactions energy: -423.744 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.002 local terms energy: -152.336294 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -576.732014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.732014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.044800 (E_RNA) where: Base-Base interactions energy: -420.969 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.006 local terms energy: -156.285771 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -573.887980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.887980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.315462 (E_RNA) where: Base-Base interactions energy: -416.739 where: short stacking energy: -157.890 Base-Backbone interact. energy: -0.300 local terms energy: -157.275571 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -549.476482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.476482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.350924 (E_RNA) where: Base-Base interactions energy: -410.030 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.039 local terms energy: -140.281771 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -47.435 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: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -508.221701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.221701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.995688 (E_RNA) where: Base-Base interactions energy: -383.011 where: short stacking energy: -143.694 Base-Backbone interact. energy: 1.127 local terms energy: -130.111016 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -472.785263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.785263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.672822 (E_RNA) where: Base-Base interactions energy: -358.243 where: short stacking energy: -127.969 Base-Backbone interact. energy: 3.444 local terms energy: -121.873715 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 3.888 (S_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: 183 Temperature: 1.350000 Total energy: -419.213000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.213000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.837296 (E_RNA) where: Base-Base interactions energy: -307.109 where: short stacking energy: -117.685 Base-Backbone interact. energy: 0.311 local terms energy: -118.038723 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -605.700704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.700704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.043593 (E_RNA) where: Base-Base interactions energy: -444.999 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.001 local terms energy: -161.043138 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -592.374754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.374754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.750964 (E_RNA) where: Base-Base interactions energy: -432.697 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.576 local terms energy: -159.952498 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -586.099278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.099278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.253896 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.346 local terms energy: -156.380253 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -581.705400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.705400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.094765 (E_RNA) where: Base-Base interactions energy: -428.905 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.003 local terms energy: -153.187081 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -50.554 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: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -582.290016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.290016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.086164 (E_RNA) where: Base-Base interactions energy: -426.249 where: short stacking energy: -163.880 Base-Backbone interact. energy: -1.063 local terms energy: -155.774412 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -47.407 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: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -570.507530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.507530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.898053 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.289 local terms energy: -142.779572 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -548.935371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.935371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.426110 (E_RNA) where: Base-Base interactions energy: -407.203 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.003 local terms energy: -142.220694 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -49.087 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: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -508.007275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.007275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.290143 (E_RNA) where: Base-Base interactions energy: -380.131 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.619 local terms energy: -127.540769 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -422.917275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.917275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.894058 (E_RNA) where: Base-Base interactions energy: -295.484 where: short stacking energy: -111.658 Base-Backbone interact. energy: -0.538 local terms energy: -132.872243 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -33.291 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: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -468.973210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.973210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.107717 (E_RNA) where: Base-Base interactions energy: -352.153 where: short stacking energy: -126.896 Base-Backbone interact. energy: -0.638 local terms energy: -119.316617 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -11.470 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -38.716 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: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -604.652210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.652210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.859613 (E_RNA) where: Base-Base interactions energy: -436.303 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.002 local terms energy: -168.554192 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -50.171 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: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -588.073577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.073577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.209899 (E_RNA) where: Base-Base interactions energy: -430.605 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.403 local terms energy: -157.201846 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -588.545769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.545769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.705702 (E_RNA) where: Base-Base interactions energy: -432.792 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.001 local terms energy: -156.168132 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -585.265026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.265026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.721361 (E_RNA) where: Base-Base interactions energy: -419.281 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.001 local terms energy: -166.438788 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -585.355730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.355730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.718809 (E_RNA) where: Base-Base interactions energy: -419.683 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.001 local terms energy: -166.035214 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -50.225 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: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -570.339463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.339463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.458839 (E_RNA) where: Base-Base interactions energy: -415.948 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.281 local terms energy: -154.229570 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -50.113 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: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -568.593550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.593550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.694451 (E_RNA) where: Base-Base interactions energy: -421.823 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.001 local terms energy: -147.109996 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -513.012701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.012701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.459315 (E_RNA) where: Base-Base interactions energy: -382.765 where: short stacking energy: -142.769 Base-Backbone interact. energy: 1.289 local terms energy: -132.983976 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -416.074313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.074313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.259035 (E_RNA) where: Base-Base interactions energy: -306.465 where: short stacking energy: -118.351 Base-Backbone interact. energy: -0.026 local terms energy: -117.768605 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -479.866245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.866245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.992949 (E_RNA) where: Base-Base interactions energy: -356.346 where: short stacking energy: -137.392 Base-Backbone interact. energy: -0.536 local terms energy: -125.110295 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -606.814699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.814699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.926623 (E_RNA) where: Base-Base interactions energy: -437.800 where: short stacking energy: -171.967 Base-Backbone interact. energy: -0.000 local terms energy: -169.363452 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -591.259395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.259395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.932453 (E_RNA) where: Base-Base interactions energy: -435.513 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.003 local terms energy: -156.416463 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -49.408 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: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -594.396292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.396292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.549701 (E_RNA) where: Base-Base interactions energy: -439.607 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.002 local terms energy: -154.940714 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -49.787 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: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -576.739053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.739053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.915469 (E_RNA) where: Base-Base interactions energy: -427.744 where: short stacking energy: -163.333 Base-Backbone interact. energy: 1.759 local terms energy: -150.929875 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -571.935770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.935770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.615087 (E_RNA) where: Base-Base interactions energy: -411.731 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.157 local terms energy: -160.727753 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -571.247093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.247093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.478853 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.001 local terms energy: -162.989410 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -49.999 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: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -508.233374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.233374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.184415 (E_RNA) where: Base-Base interactions energy: -392.767 where: short stacking energy: -140.020 Base-Backbone interact. energy: 0.472 local terms energy: -116.889107 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.951 (S_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: 186 Temperature: 1.250000 Total energy: -552.754862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.754862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.192025 (E_RNA) where: Base-Base interactions energy: -406.788 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.289 local terms energy: -146.114110 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -47.407 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: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -493.873621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.873621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.003488 (E_RNA) where: Base-Base interactions energy: -363.178 where: short stacking energy: -135.239 Base-Backbone interact. energy: -0.058 local terms energy: -133.767211 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -394.085871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.085871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.017063 (E_RNA) where: Base-Base interactions energy: -291.605 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.245 local terms energy: -111.321393 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 8.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -601.693776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.693776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.939754 (E_RNA) where: Base-Base interactions energy: -433.948 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.000 local terms energy: -168.202417 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -594.011012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.011012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.309159 (E_RNA) where: Base-Base interactions energy: -434.238 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.131 local terms energy: -159.940407 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -48.877 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: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -583.193972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.193972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.428565 (E_RNA) where: Base-Base interactions energy: -419.614 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.084 local terms energy: -163.730924 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -576.718815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.718815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.485973 (E_RNA) where: Base-Base interactions energy: -426.083 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.013 local terms energy: -151.390192 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -48.657 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: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -570.877946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.877946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.017622 (E_RNA) where: Base-Base interactions energy: -424.507 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.217 local terms energy: -146.293681 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -45.711 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: 187 Temperature: 1.150000 Total energy: -570.541695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.541695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.463069 (E_RNA) where: Base-Base interactions energy: -416.869 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.075 local terms energy: -154.519370 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -49.385 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: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -514.067990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.067990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.708386 (E_RNA) where: Base-Base interactions energy: -380.634 where: short stacking energy: -141.386 Base-Backbone interact. energy: -0.743 local terms energy: -133.331205 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -542.106661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.106661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.881094 (E_RNA) where: Base-Base interactions energy: -394.610 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.001 local terms energy: -148.270768 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -487.777040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.777040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.298244 (E_RNA) where: Base-Base interactions energy: -354.153 where: short stacking energy: -133.491 Base-Backbone interact. energy: -1.430 local terms energy: -134.715327 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -398.079615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.079615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.031844 (E_RNA) where: Base-Base interactions energy: -304.920 where: short stacking energy: -107.829 Base-Backbone interact. energy: -0.927 local terms energy: -104.184279 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 11.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -598.749379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.749379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.409157 (E_RNA) where: Base-Base interactions energy: -437.570 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.336 local terms energy: -164.776666 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -592.638744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.638744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.863744 (E_RNA) where: Base-Base interactions energy: -436.124 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.003 local terms energy: -156.737412 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -584.955043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.955043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.314435 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.052 local terms energy: -160.733999 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -48.138 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: 188 Temperature: 1.050000 Total energy: -576.142144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.142144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.913556 (E_RNA) where: Base-Base interactions energy: -434.781 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.002 local terms energy: -142.129965 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -50.729 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: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -573.459339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.459339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.684063 (E_RNA) where: Base-Base interactions energy: -415.365 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.013 local terms energy: -158.306268 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -562.488441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.488441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.121585 (E_RNA) where: Base-Base interactions energy: -411.809 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.003 local terms energy: -151.309333 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -49.048 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: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -540.522390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.522390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.765059 (E_RNA) where: Base-Base interactions energy: -410.153 where: short stacking energy: -154.756 Base-Backbone interact. energy: -0.001 local terms energy: -130.610703 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -46.172 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: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -483.172030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.172030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.438476 (E_RNA) where: Base-Base interactions energy: -370.654 where: short stacking energy: -138.006 Base-Backbone interact. energy: -0.353 local terms energy: -115.431374 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -498.200175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.200175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.094602 (E_RNA) where: Base-Base interactions energy: -370.221 where: short stacking energy: -134.131 Base-Backbone interact. energy: 0.474 local terms energy: -129.348317 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -403.008020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.008020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.493217 (E_RNA) where: Base-Base interactions energy: -304.614 where: short stacking energy: -111.318 Base-Backbone interact. energy: -0.039 local terms energy: -110.840425 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: 12.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -602.410372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.410372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.608253 (E_RNA) where: Base-Base interactions energy: -440.567 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.000 local terms energy: -162.930764 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -588.751238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.751238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.853478 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.002 local terms energy: -153.659430 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -49.710 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: 189 Temperature: 1.000000 Total energy: -580.781388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.781388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.159615 (E_RNA) where: Base-Base interactions energy: -426.547 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.019 local terms energy: -154.593464 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -49.018 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: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -576.721673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.721673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.218442 (E_RNA) where: Base-Base interactions energy: -414.556 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.000 local terms energy: -162.662219 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -48.679 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: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -574.407373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.407373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.604309 (E_RNA) where: Base-Base interactions energy: -421.945 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.303 local terms energy: -152.356402 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -49.317 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: 189 Temperature: 1.150000 Total energy: -575.468926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.468926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.914470 (E_RNA) where: Base-Base interactions energy: -428.446 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.041 local terms energy: -147.427712 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -546.063307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.063307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.497219 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -156.746 Base-Backbone interact. energy: -0.008 local terms energy: -135.465272 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -515.762827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.762827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.055360 (E_RNA) where: Base-Base interactions energy: -381.030 where: short stacking energy: -138.002 Base-Backbone interact. energy: 0.386 local terms energy: -135.410393 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -39.223 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: 189 Temperature: 1.300000 Total energy: -472.457829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.457829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.350644 (E_RNA) where: Base-Base interactions energy: -349.144 where: short stacking energy: -122.014 Base-Backbone interact. energy: 0.273 local terms energy: -128.479221 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -375.736350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.736350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.014148 (E_RNA) where: Base-Base interactions energy: -275.423 where: short stacking energy: -97.268 Base-Backbone interact. energy: -0.311 local terms energy: -107.279583 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 7.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -594.098459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.098459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.280934 (E_RNA) where: Base-Base interactions energy: -445.533 where: short stacking energy: -176.226 Base-Backbone interact. energy: -0.006 local terms energy: -148.741127 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -595.321119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.321119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.847397 (E_RNA) where: Base-Base interactions energy: -437.672 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.002 local terms energy: -158.172691 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.103 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: 190 Temperature: 1.000000 Total energy: -590.088756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.088756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.526747 (E_RNA) where: Base-Base interactions energy: -432.547 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.005 local terms energy: -157.975219 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -51.216 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: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -585.735938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.735938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.025310 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.241 local terms energy: -169.764089 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -51.984 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: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -574.415759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.415759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.545829 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.000 local terms energy: -150.471305 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -566.490829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.490829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.704248 (E_RNA) where: Base-Base interactions energy: -421.631 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.649 local terms energy: -144.424263 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -46.733 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: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -511.219539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.219539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.807933 (E_RNA) where: Base-Base interactions energy: -379.106 where: short stacking energy: -138.519 Base-Backbone interact. energy: -0.157 local terms energy: -132.544338 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -37.391 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -549.441458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.441458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.676711 (E_RNA) where: Base-Base interactions energy: -414.005 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.002 local terms energy: -135.669145 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -47.715 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: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -385.222380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.222380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.076897 (E_RNA) where: Base-Base interactions energy: -286.167 where: short stacking energy: -105.448 Base-Backbone interact. energy: -0.736 local terms energy: -106.173384 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -456.586842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.586842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.240264 (E_RNA) where: Base-Base interactions energy: -345.351 where: short stacking energy: -117.545 Base-Backbone interact. energy: 8.404 local terms energy: -124.293749 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -595.956085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.956085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.249108 (E_RNA) where: Base-Base interactions energy: -434.526 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.281 local terms energy: -161.442380 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -597.131652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.131652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.573381 (E_RNA) where: Base-Base interactions energy: -435.449 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.158 local terms energy: -161.966044 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -597.931826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.931826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.255009 (E_RNA) where: Base-Base interactions energy: -435.891 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.125 local terms energy: -162.239284 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -574.282134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.282134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.837948 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -160.621 Base-Backbone interact. energy: -0.173 local terms energy: -149.755231 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -46.703 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: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -573.746653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.746653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.941345 (E_RNA) where: Base-Base interactions energy: -426.291 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.057 local terms energy: -147.593614 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -568.477954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.477954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.735001 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.030 local terms energy: -154.394566 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -506.791837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.791837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.146638 (E_RNA) where: Base-Base interactions energy: -374.756 where: short stacking energy: -142.028 Base-Backbone interact. energy: -0.165 local terms energy: -134.226072 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -540.175563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.175563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.885327 (E_RNA) where: Base-Base interactions energy: -399.664 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.005 local terms energy: -141.216381 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -372.518780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.518780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.077097 (E_RNA) where: Base-Base interactions energy: -284.766 where: short stacking energy: -103.140 Base-Backbone interact. energy: 3.112 local terms energy: -99.423206 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 8.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -445.731211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.731211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.688796 (E_RNA) where: Base-Base interactions energy: -335.324 where: short stacking energy: -119.035 Base-Backbone interact. energy: -0.573 local terms energy: -114.871805 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -594.046751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.046751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.518509 (E_RNA) where: Base-Base interactions energy: -435.427 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.004 local terms energy: -160.081036 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -591.902047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.902047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.107483 (E_RNA) where: Base-Base interactions energy: -431.715 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.001 local terms energy: -160.391700 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -49.381 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: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -589.096148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.096148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.510497 (E_RNA) where: Base-Base interactions energy: -429.399 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.045 local terms energy: -160.066050 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -582.393998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.393998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.255276 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.001 local terms energy: -161.157183 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -585.793651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.793651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.859618 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.016 local terms energy: -157.399922 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.616 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: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -564.933028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.933028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.421134 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.001 local terms energy: -146.189361 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -550.426492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.426492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.499849 (E_RNA) where: Base-Base interactions energy: -415.192 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.043 local terms energy: -135.264172 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -46.851 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: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -499.893123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.893123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.101695 (E_RNA) where: Base-Base interactions energy: -369.687 where: short stacking energy: -138.259 Base-Backbone interact. energy: 0.130 local terms energy: -132.544528 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 2.209 (S_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: 192 Temperature: 1.300000 Total energy: -430.910108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.910108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.752830 (E_RNA) where: Base-Base interactions energy: -336.700 where: short stacking energy: -118.918 Base-Backbone interact. energy: -0.232 local terms energy: -105.773917 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.952 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -361.553515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.553515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.839175 (E_RNA) where: Base-Base interactions energy: -262.578 where: short stacking energy: -100.677 Base-Backbone interact. energy: 1.022 local terms energy: -117.282621 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 17.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -594.827292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.827292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.124225 (E_RNA) where: Base-Base interactions energy: -434.752 where: short stacking energy: -165.703 Base-Backbone interact. energy: 1.722 local terms energy: -162.129962 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -603.839642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.839642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.924822 (E_RNA) where: Base-Base interactions energy: -438.440 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.886 local terms energy: -164.598059 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -581.151142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.151142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.505169 (E_RNA) where: Base-Base interactions energy: -426.349 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.114 local terms energy: -155.042185 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -576.959739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.959739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.379485 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.007 local terms energy: -150.103152 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -571.786913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.786913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.980305 (E_RNA) where: Base-Base interactions energy: -419.816 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.004 local terms energy: -152.160444 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -549.045385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.045385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.231846 (E_RNA) where: Base-Base interactions energy: -399.098 where: short stacking energy: -148.681 Base-Backbone interact. energy: -0.057 local terms energy: -150.076792 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -48.157 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: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -554.559950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.559950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.943950 (E_RNA) where: Base-Base interactions energy: -406.164 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.004 local terms energy: -148.776633 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -493.694055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.694055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.725138 (E_RNA) where: Base-Base interactions energy: -364.840 where: short stacking energy: -132.630 Base-Backbone interact. energy: 0.100 local terms energy: -129.986001 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -434.361834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.361834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.957998 (E_RNA) where: Base-Base interactions energy: -316.205 where: short stacking energy: -111.105 Base-Backbone interact. energy: -0.635 local terms energy: -123.718544 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -349.599910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.599910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.700751 (E_RNA) where: Base-Base interactions energy: -272.371 where: short stacking energy: -97.563 Base-Backbone interact. energy: -0.298 local terms energy: -95.149164 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 18.101 (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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -603.435654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.435654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.725851 (E_RNA) where: Base-Base interactions energy: -445.436 where: short stacking energy: -172.819 Base-Backbone interact. energy: -0.001 local terms energy: -160.128005 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -593.109188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.109188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.305265 (E_RNA) where: Base-Base interactions energy: -429.870 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.182 local terms energy: -163.652929 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -594.205502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.205502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.436849 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.004 local terms energy: -161.404603 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -568.771542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.771542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.003707 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -154.535 Base-Backbone interact. energy: -0.628 local terms energy: -154.729303 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -49.669 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: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -578.925009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.925009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.346677 (E_RNA) where: Base-Base interactions energy: -424.462 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.002 local terms energy: -155.722832 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -564.296184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.296184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.148462 (E_RNA) where: Base-Base interactions energy: -415.864 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.061 local terms energy: -149.223566 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -568.487294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.487294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.630651 (E_RNA) where: Base-Base interactions energy: -420.352 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.017 local terms energy: -148.261891 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -48.926 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: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -501.524173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.524173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.537782 (E_RNA) where: Base-Base interactions energy: -380.882 where: short stacking energy: -136.776 Base-Backbone interact. energy: -0.625 local terms energy: -122.031067 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -455.346241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.346241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.386101 (E_RNA) where: Base-Base interactions energy: -351.014 where: short stacking energy: -124.438 Base-Backbone interact. energy: 5.304 local terms energy: -111.506816 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -345.943241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.943241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.278994 (E_RNA) where: Base-Base interactions energy: -259.041 where: short stacking energy: -94.204 Base-Backbone interact. energy: 0.896 local terms energy: -105.133663 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 17.336 (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: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -597.806027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.806027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.039171 (E_RNA) where: Base-Base interactions energy: -424.834 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.002 local terms energy: -173.729906 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -589.360254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.360254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.647829 (E_RNA) where: Base-Base interactions energy: -430.879 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.001 local terms energy: -158.766854 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -48.569 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: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -582.965733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.965733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.271442 (E_RNA) where: Base-Base interactions energy: -426.233 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.031 local terms energy: -157.963397 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -589.608017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.608017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.120501 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.007 local terms energy: -163.754142 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -50.193 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: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -561.242269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.242269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665678 (E_RNA) where: Base-Base interactions energy: -413.267 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.005 local terms energy: -148.393259 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -559.005357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.005357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.438396 (E_RNA) where: Base-Base interactions energy: -423.052 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.123 local terms energy: -136.262898 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -562.875932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.875932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.413696 (E_RNA) where: Base-Base interactions energy: -422.849 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.413 local terms energy: -140.151785 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -46.286 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: 195 Temperature: 1.250000 Total energy: -494.406696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.406696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.655546 (E_RNA) where: Base-Base interactions energy: -374.274 where: short stacking energy: -135.203 Base-Backbone interact. energy: 0.775 local terms energy: -125.156509 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -444.326511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.326511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.908316 (E_RNA) where: Base-Base interactions energy: -334.654 where: short stacking energy: -120.349 Base-Backbone interact. energy: -0.160 local terms energy: -113.784639 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -330.520586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.520586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.592104 (E_RNA) where: Base-Base interactions energy: -240.085 where: short stacking energy: -85.357 Base-Backbone interact. energy: -0.312 local terms energy: -108.195776 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 18.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -602.626921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.626921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.710984 (E_RNA) where: Base-Base interactions energy: -442.712 where: short stacking energy: -171.820 Base-Backbone interact. energy: -0.280 local terms energy: -159.759645 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -597.034817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.034817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.415222 (E_RNA) where: Base-Base interactions energy: -436.929 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.122 local terms energy: -160.537993 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -585.995640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.995640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.201329 (E_RNA) where: Base-Base interactions energy: -429.295 where: short stacking energy: -161.257 Base-Backbone interact. energy: 0.009 local terms energy: -157.495729 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -582.348438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.348438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.628375 (E_RNA) where: Base-Base interactions energy: -413.847 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.000 local terms energy: -168.781660 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -51.298 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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -580.046927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.046927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.437138 (E_RNA) where: Base-Base interactions energy: -419.398 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.001 local terms energy: -161.037469 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -52.716 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -557.106486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.106486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.537134 (E_RNA) where: Base-Base interactions energy: -413.163 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.194 local terms energy: -144.180040 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -506.731510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.731510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.796837 (E_RNA) where: Base-Base interactions energy: -368.201 where: short stacking energy: -145.264 Base-Backbone interact. energy: 1.983 local terms energy: -142.578439 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -549.353443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.353443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.555117 (E_RNA) where: Base-Base interactions energy: -405.804 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.002 local terms energy: -144.261887 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -454.864087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.864087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.245547 (E_RNA) where: Base-Base interactions energy: -336.511 where: short stacking energy: -120.551 Base-Backbone interact. energy: 0.043 local terms energy: -124.928760 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -289.027154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.027154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.193399 (E_RNA) where: Base-Base interactions energy: -206.314 where: short stacking energy: -84.276 Base-Backbone interact. energy: 1.975 local terms energy: -107.554947 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -23.739 Dist. restrs. and SS energy: 22.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -605.592612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.592612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.720064 (E_RNA) where: Base-Base interactions energy: -436.881 where: short stacking energy: -171.355 Base-Backbone interact. energy: -0.058 local terms energy: -170.583281 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -597.419918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.419918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.607688 (E_RNA) where: Base-Base interactions energy: -441.468 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.051 local terms energy: -156.088962 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -590.615670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.615670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719208 (E_RNA) where: Base-Base interactions energy: -431.952 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.004 local terms energy: -158.938242 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -576.396842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.396842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.732711 (E_RNA) where: Base-Base interactions energy: -418.528 where: short stacking energy: -156.531 Base-Backbone interact. energy: -0.001 local terms energy: -158.203838 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -48.735 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: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -583.387180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.387180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.927172 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.006 local terms energy: -161.873405 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -51.089 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: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -569.455535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.455535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.293355 (E_RNA) where: Base-Base interactions energy: -418.490 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.007 local terms energy: -151.795995 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -509.340648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.340648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.331130 (E_RNA) where: Base-Base interactions energy: -371.308 where: short stacking energy: -143.115 Base-Backbone interact. energy: -0.863 local terms energy: -139.160343 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -544.238897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.238897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.661901 (E_RNA) where: Base-Base interactions energy: -402.462 where: short stacking energy: -156.215 Base-Backbone interact. energy: 0.313 local terms energy: -142.512236 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -436.339053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.339053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.109401 (E_RNA) where: Base-Base interactions energy: -332.834 where: short stacking energy: -115.675 Base-Backbone interact. energy: 2.938 local terms energy: -111.214083 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 4.770 (S_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: 197 Temperature: 1.350000 Total energy: -305.225662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.225662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.336878 (E_RNA) where: Base-Base interactions energy: -224.077 where: short stacking energy: -83.803 Base-Backbone interact. energy: 1.922 local terms energy: -99.182280 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -14.539 Dist. restrs. and SS energy: 16.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -594.911139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.911139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.408894 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.011 local terms energy: -162.097566 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -594.350527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.350527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.632931 (E_RNA) where: Base-Base interactions energy: -434.565 where: short stacking energy: -172.623 Base-Backbone interact. energy: -0.014 local terms energy: -160.967812 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -588.515536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.515536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.755750 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.001 local terms energy: -158.478676 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -588.455161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.455161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.658198 (E_RNA) where: Base-Base interactions energy: -429.593 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.003 local terms energy: -159.062663 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -565.646284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.646284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.541616 (E_RNA) where: Base-Base interactions energy: -410.511 where: short stacking energy: -157.736 Base-Backbone interact. energy: 0.122 local terms energy: -156.153507 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -583.110033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.110033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.687929 (E_RNA) where: Base-Base interactions energy: -418.590 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.008 local terms energy: -165.090560 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -51.660 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: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -550.062037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.062037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.673818 (E_RNA) where: Base-Base interactions energy: -415.574 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.124 local terms energy: -134.975949 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -500.812121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.812121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.264788 (E_RNA) where: Base-Base interactions energy: -377.837 where: short stacking energy: -138.994 Base-Backbone interact. energy: -0.566 local terms energy: -122.862349 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -35.264 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: 198 Temperature: 1.300000 Total energy: -447.073790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.073790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.047056 (E_RNA) where: Base-Base interactions energy: -326.296 where: short stacking energy: -116.761 Base-Backbone interact. energy: 1.796 local terms energy: -124.546386 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -28.729 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -320.506853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.506853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.554567 (E_RNA) where: Base-Base interactions energy: -243.588 where: short stacking energy: -96.010 Base-Backbone interact. energy: -0.541 local terms energy: -96.425158 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 20.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -603.707217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.707217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.030624 (E_RNA) where: Base-Base interactions energy: -440.235 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.002 local terms energy: -163.793973 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -47.290 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: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -602.658868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.658868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.896561 (E_RNA) where: Base-Base interactions energy: -431.283 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.123 local terms energy: -171.490579 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -586.867706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.867706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.279443 (E_RNA) where: Base-Base interactions energy: -432.075 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.865 local terms energy: -154.338960 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -568.270568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.270568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.322443 (E_RNA) where: Base-Base interactions energy: -422.431 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.578 local terms energy: -145.313519 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -47.180 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: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -574.292312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.292312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.684106 (E_RNA) where: Base-Base interactions energy: -424.741 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.002 local terms energy: -149.941276 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -46.997 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: 199 Temperature: 1.150000 Total energy: -570.496268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.496268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.220502 (E_RNA) where: Base-Base interactions energy: -421.145 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.290 local terms energy: -149.786040 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -47.066 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: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -558.008017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.008017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.346158 (E_RNA) where: Base-Base interactions energy: -399.148 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.212 local terms energy: -158.986565 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -440.197078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.197078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.842509 (E_RNA) where: Base-Base interactions energy: -326.942 where: short stacking energy: -121.179 Base-Backbone interact. energy: -0.634 local terms energy: -117.621898 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -487.546892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.546892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.730630 (E_RNA) where: Base-Base interactions energy: -380.049 where: short stacking energy: -135.436 Base-Backbone interact. energy: 2.446 local terms energy: -110.127254 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -329.161098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.161098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.988601 (E_RNA) where: Base-Base interactions energy: -250.477 where: short stacking energy: -90.531 Base-Backbone interact. energy: 4.141 local terms energy: -102.872899 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 19.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -604.776093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.776093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.028446 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -174.938 Base-Backbone interact. energy: -0.130 local terms energy: -163.206383 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.875 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: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -590.583448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.583448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.261705 (E_RNA) where: Base-Base interactions energy: -429.854 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.173 local terms energy: -161.234489 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -595.576527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.576527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.700963 (E_RNA) where: Base-Base interactions energy: -435.268 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.000 local terms energy: -160.432387 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -563.734069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.734069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.481817 (E_RNA) where: Base-Base interactions energy: -423.495 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.021 local terms energy: -140.965837 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -48.347 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: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -577.013677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.013677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.418124 (E_RNA) where: Base-Base interactions energy: -420.623 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.041 local terms energy: -156.754346 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -578.050432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.050432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.416559 (E_RNA) where: Base-Base interactions energy: -423.466 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.001 local terms energy: -154.949440 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -554.879741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.879741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.626238 (E_RNA) where: Base-Base interactions energy: -411.036 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.132 local terms energy: -144.457808 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -463.504035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.504035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.598268 (E_RNA) where: Base-Base interactions energy: -345.242 where: short stacking energy: -122.382 Base-Backbone interact. energy: -0.189 local terms energy: -123.390810 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -500.884627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.884627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.588257 (E_RNA) where: Base-Base interactions energy: -367.920 where: short stacking energy: -137.704 Base-Backbone interact. energy: -0.019 local terms energy: -137.648370 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -317.907200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.907200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.099638 (E_RNA) where: Base-Base interactions energy: -239.978 where: short stacking energy: -90.906 Base-Backbone interact. energy: -1.214 local terms energy: -93.907983 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -17.787 Dist. restrs. and SS energy: 17.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -601.352586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.352586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.701705 (E_RNA) where: Base-Base interactions energy: -435.107 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.002 local terms energy: -166.593043 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -50.211 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: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -594.907876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.907876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.117666 (E_RNA) where: Base-Base interactions energy: -439.935 where: short stacking energy: -173.007 Base-Backbone interact. energy: -0.290 local terms energy: -154.892575 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -591.436488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.436488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.890688 (E_RNA) where: Base-Base interactions energy: -440.667 where: short stacking energy: -170.314 Base-Backbone interact. energy: -0.006 local terms energy: -151.217191 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -582.368395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.368395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.645101 (E_RNA) where: Base-Base interactions energy: -427.105 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.001 local terms energy: -155.539155 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -50.027 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: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -566.076842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.076842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.309676 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.009 local terms energy: -148.922845 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -586.946478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.946478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.018044 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.361 local terms energy: -155.800391 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -51.774 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: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -553.958303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.958303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.368379 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.001 local terms energy: -149.012262 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -47.566 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: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -506.586169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.586169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.104170 (E_RNA) where: Base-Base interactions energy: -382.542 where: short stacking energy: -134.466 Base-Backbone interact. energy: -0.190 local terms energy: -124.372520 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -444.799749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.799749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.983903 (E_RNA) where: Base-Base interactions energy: -335.032 where: short stacking energy: -121.642 Base-Backbone interact. energy: -0.470 local terms energy: -112.481129 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -302.456741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.456741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.097212 (E_RNA) where: Base-Base interactions energy: -243.075 where: short stacking energy: -84.870 Base-Backbone interact. energy: 2.730 local terms energy: -79.752619 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 17.640 (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: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -604.366860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.366860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.545852 (E_RNA) where: Base-Base interactions energy: -439.478 where: short stacking energy: -170.383 Base-Backbone interact. energy: -0.000 local terms energy: -165.067136 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -594.066429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.066429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.649470 (E_RNA) where: Base-Base interactions energy: -429.310 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.001 local terms energy: -165.338236 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -589.239262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.239262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.691869 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.000 local terms energy: -159.496227 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -581.429503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.429503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.943470 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.002 local terms energy: -155.471102 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -580.191697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.191697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.530872 (E_RNA) where: Base-Base interactions energy: -429.871 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.001 local terms energy: -150.658490 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -50.798 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: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -560.664915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.664915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.534580 (E_RNA) where: Base-Base interactions energy: -418.060 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.038 local terms energy: -143.435952 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -560.250373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.250373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.479773 (E_RNA) where: Base-Base interactions energy: -422.899 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.361 local terms energy: -137.219706 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -45.157 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: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -518.541250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.541250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.330547 (E_RNA) where: Base-Base interactions energy: -386.548 where: short stacking energy: -144.903 Base-Backbone interact. energy: -0.478 local terms energy: -132.304733 where: bonds (distance) C4'-P energy: -9.634 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -452.637059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.637059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.511472 (E_RNA) where: Base-Base interactions energy: -331.023 where: short stacking energy: -122.916 Base-Backbone interact. energy: -0.305 local terms energy: -132.789171 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 9.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -306.193701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.193701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.921328 (E_RNA) where: Base-Base interactions energy: -233.903 where: short stacking energy: -88.364 Base-Backbone interact. energy: 0.213 local terms energy: -89.231138 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 16.728 (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: 203 Temperature: 0.900000 Total energy: -600.889241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.889241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.069033 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.460 local terms energy: -164.056135 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -594.001690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.001690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.441467 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.000 local terms energy: -170.928802 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -50.104 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: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -594.953440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.953440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.475239 (E_RNA) where: Base-Base interactions energy: -436.626 where: short stacking energy: -170.174 Base-Backbone interact. energy: -0.239 local terms energy: -158.610761 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.969 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: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -573.703147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.703147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.833949 (E_RNA) where: Base-Base interactions energy: -421.068 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.005 local terms energy: -152.760803 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -46.523 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: 203 Temperature: 1.100000 Total energy: -570.367255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.367255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.893281 (E_RNA) where: Base-Base interactions energy: -419.609 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.005 local terms energy: -151.279242 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -547.684939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.684939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.075945 (E_RNA) where: Base-Base interactions energy: -410.910 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.213 local terms energy: -136.952792 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -552.942497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.942497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.090920 (E_RNA) where: Base-Base interactions energy: -419.931 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.712 local terms energy: -133.448132 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -503.828875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.828875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.670309 (E_RNA) where: Base-Base interactions energy: -373.426 where: short stacking energy: -137.742 Base-Backbone interact. energy: 2.428 local terms energy: -133.672318 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -438.809064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.809064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.833032 (E_RNA) where: Base-Base interactions energy: -332.453 where: short stacking energy: -112.685 Base-Backbone interact. energy: 0.283 local terms energy: -115.662969 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 9.024 (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: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -336.742069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.742069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.279315 (E_RNA) where: Base-Base interactions energy: -259.572 where: short stacking energy: -86.228 Base-Backbone interact. energy: 2.185 local terms energy: -88.891479 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: 9.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -599.181246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.181246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.358210 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.239 local terms energy: -161.855924 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -51.088 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: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -599.320921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.320921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.723795 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.004 local terms energy: -164.611070 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -580.974979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.974979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.155178 (E_RNA) where: Base-Base interactions energy: -426.962 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.000 local terms energy: -154.192443 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -588.131900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.131900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.380876 (E_RNA) where: Base-Base interactions energy: -438.835 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.001 local terms energy: -149.544934 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -573.795515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.795515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.085494 (E_RNA) where: Base-Base interactions energy: -423.937 where: short stacking energy: -165.251 Base-Backbone interact. energy: -1.029 local terms energy: -149.119711 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -567.241462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.241462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.715818 (E_RNA) where: Base-Base interactions energy: -416.587 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.042 local terms energy: -151.086878 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -520.686681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.686681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.433225 (E_RNA) where: Base-Base interactions energy: -392.789 where: short stacking energy: -149.671 Base-Backbone interact. energy: 1.122 local terms energy: -129.766334 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -37.439 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: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -549.783094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.783094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.179523 (E_RNA) where: Base-Base interactions energy: -403.714 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.786 local terms energy: -146.679532 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 1.396 (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: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -461.674993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.674993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.467463 (E_RNA) where: Base-Base interactions energy: -343.422 where: short stacking energy: -111.960 Base-Backbone interact. energy: 0.511 local terms energy: -121.555874 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -380.045120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.045120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.296761 (E_RNA) where: Base-Base interactions energy: -283.312 where: short stacking energy: -101.858 Base-Backbone interact. energy: -0.062 local terms energy: -108.097971 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 11.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -597.489136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.489136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.627810 (E_RNA) where: Base-Base interactions energy: -437.901 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.290 local terms energy: -159.437148 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -595.547218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.547218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.870711 (E_RNA) where: Base-Base interactions energy: -436.612 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.000 local terms energy: -159.258530 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -49.090 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: 205 Temperature: 1.000000 Total energy: -584.381124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.381124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.835241 (E_RNA) where: Base-Base interactions energy: -431.964 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.002 local terms energy: -152.869665 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -588.453147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.453147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.556146 (E_RNA) where: Base-Base interactions energy: -429.023 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.006 local terms energy: -159.526697 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -574.761464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.761464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.276275 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.002 local terms energy: -143.355480 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -570.865166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.865166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.921158 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.043 local terms energy: -152.487093 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -49.627 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: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -509.675052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.675052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.029831 (E_RNA) where: Base-Base interactions energy: -383.238 where: short stacking energy: -136.750 Base-Backbone interact. energy: 1.648 local terms energy: -128.439882 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -39.205 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: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -551.525364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.525364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.032264 (E_RNA) where: Base-Base interactions energy: -418.866 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.980 local terms energy: -132.186478 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -46.000 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: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -453.566895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.566895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.507399 (E_RNA) where: Base-Base interactions energy: -336.661 where: short stacking energy: -122.888 Base-Backbone interact. energy: 0.367 local terms energy: -122.213343 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -405.661436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.661436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.207906 (E_RNA) where: Base-Base interactions energy: -308.074 where: short stacking energy: -110.627 Base-Backbone interact. energy: -0.205 local terms energy: -105.929316 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 8.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -592.558787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.558787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.769089 (E_RNA) where: Base-Base interactions energy: -431.401 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.002 local terms energy: -162.160849 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -591.836126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.836126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.898986 (E_RNA) where: Base-Base interactions energy: -430.879 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.001 local terms energy: -161.018513 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -48.972 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: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -583.233055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.233055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.598813 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.101 local terms energy: -163.501846 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -587.246645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.246645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.924713 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.005 local terms energy: -159.949268 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -580.141032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.141032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.217012 (E_RNA) where: Base-Base interactions energy: -422.571 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.290 local terms energy: -157.355872 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -50.290 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: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -573.101304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.101304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.417169 (E_RNA) where: Base-Base interactions energy: -417.689 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.000 local terms energy: -155.728331 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.569 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: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -554.050236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.050236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.757156 (E_RNA) where: Base-Base interactions energy: -411.891 where: short stacking energy: -159.237 Base-Backbone interact. energy: -0.428 local terms energy: -142.438153 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -500.641890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.641890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.949116 (E_RNA) where: Base-Base interactions energy: -370.496 where: short stacking energy: -137.179 Base-Backbone interact. energy: 0.722 local terms energy: -132.174787 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -408.125893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.125893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.954283 (E_RNA) where: Base-Base interactions energy: -302.538 where: short stacking energy: -111.733 Base-Backbone interact. energy: -0.133 local terms energy: -118.283415 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: 12.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -446.703545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.703545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.946149 (E_RNA) where: Base-Base interactions energy: -341.823 where: short stacking energy: -127.862 Base-Backbone interact. energy: 0.371 local terms energy: -108.494045 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -601.525423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.525423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.711906 (E_RNA) where: Base-Base interactions energy: -438.422 where: short stacking energy: -171.252 Base-Backbone interact. energy: -0.000 local terms energy: -163.289665 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -588.702497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.702497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.723943 (E_RNA) where: Base-Base interactions energy: -433.407 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.002 local terms energy: -155.315067 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -49.979 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: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -586.885945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.885945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.561096 (E_RNA) where: Base-Base interactions energy: -431.682 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.132 local terms energy: -155.747896 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -48.916 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: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -583.466779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.466779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.046482 (E_RNA) where: Base-Base interactions energy: -429.797 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.001 local terms energy: -154.248668 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -570.462158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.744830 (E_RNA) where: Base-Base interactions energy: -425.786 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.445 local terms energy: -145.698457 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -558.946660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.946660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.574024 (E_RNA) where: Base-Base interactions energy: -409.890 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.001 local terms energy: -149.683064 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -568.847750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.847750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.047756 (E_RNA) where: Base-Base interactions energy: -414.725 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.132 local terms energy: -154.190392 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -497.286628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.286628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.135901 (E_RNA) where: Base-Base interactions energy: -366.110 where: short stacking energy: -129.105 Base-Backbone interact. energy: -0.271 local terms energy: -134.754770 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -410.139019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.139019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.748860 (E_RNA) where: Base-Base interactions energy: -304.463 where: short stacking energy: -100.889 Base-Backbone interact. energy: -0.246 local terms energy: -114.039915 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 8.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -436.391427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.391427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.660158 (E_RNA) where: Base-Base interactions energy: -325.260 where: short stacking energy: -123.519 Base-Backbone interact. energy: 0.851 local terms energy: -117.251751 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 5.269 (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: 208 Temperature: 0.900000 Total energy: -596.789601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.789601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.990749 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -168.238 Base-Backbone interact. energy: -1.500 local terms energy: -163.599565 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -593.436445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.436445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.745842 (E_RNA) where: Base-Base interactions energy: -424.651 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.002 local terms energy: -169.092619 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.972 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: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -590.097973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.097973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.377282 (E_RNA) where: Base-Base interactions energy: -430.441 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.001 local terms energy: -159.944570 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -573.742850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.742850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.358579 (E_RNA) where: Base-Base interactions energy: -425.235 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.002 local terms energy: -149.121754 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -568.787976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.787976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.111720 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.001 local terms energy: -148.059691 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -564.131222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.131222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.329146 (E_RNA) where: Base-Base interactions energy: -418.059 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.006 local terms energy: -146.263737 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -566.496689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.496689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.815501 (E_RNA) where: Base-Base interactions energy: -416.807 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.156 local terms energy: -149.852031 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -47.464 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: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -513.100140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.100140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.152102 (E_RNA) where: Base-Base interactions energy: -375.387 where: short stacking energy: -142.074 Base-Backbone interact. energy: -0.128 local terms energy: -140.636944 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -435.612823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.612823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.652906 (E_RNA) where: Base-Base interactions energy: -322.566 where: short stacking energy: -122.932 Base-Backbone interact. energy: -3.454 local terms energy: -112.633735 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 3.040 (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: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -400.614587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.614587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.788196 (E_RNA) where: Base-Base interactions energy: -298.029 where: short stacking energy: -104.882 Base-Backbone interact. energy: -0.327 local terms energy: -112.432517 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 10.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -598.657095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.657095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.808734 (E_RNA) where: Base-Base interactions energy: -428.351 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.383 local terms energy: -170.074871 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.910 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: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -595.265202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.265202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.448911 (E_RNA) where: Base-Base interactions energy: -438.093 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.011 local terms energy: -157.344856 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -49.134 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: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -587.849345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.849345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.362280 (E_RNA) where: Base-Base interactions energy: -437.024 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.157 local terms energy: -151.650489 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -580.824751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.544185 (E_RNA) where: Base-Base interactions energy: -423.216 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.001 local terms energy: -158.326672 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -579.267016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.267016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.923201 (E_RNA) where: Base-Base interactions energy: -416.413 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.578 local terms energy: -162.932376 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -49.790 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: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -567.676051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.676051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.126417 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -169.542 Base-Backbone interact. energy: -0.002 local terms energy: -148.578629 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -562.752101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.752101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.029851 (E_RNA) where: Base-Base interactions energy: -402.582 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.001 local terms energy: -160.447432 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -448.194670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.194670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.770519 (E_RNA) where: Base-Base interactions energy: -330.865 where: short stacking energy: -118.839 Base-Backbone interact. energy: -0.705 local terms energy: -120.200583 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -487.700802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.700802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.240030 (E_RNA) where: Base-Base interactions energy: -374.678 where: short stacking energy: -142.422 Base-Backbone interact. energy: -0.724 local terms energy: -112.838314 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -433.164384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.164384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.345095 (E_RNA) where: Base-Base interactions energy: -321.523 where: short stacking energy: -107.106 Base-Backbone interact. energy: -0.885 local terms energy: -114.410899 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -595.245414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.245414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.568308 (E_RNA) where: Base-Base interactions energy: -431.640 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.001 local terms energy: -163.927360 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -49.205 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: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -590.691628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.691628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.093822 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.814 local terms energy: -159.530882 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -596.176724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.176724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.293826 (E_RNA) where: Base-Base interactions energy: -434.449 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.147 local terms energy: -162.065854 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -584.291566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.291566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.497618 (E_RNA) where: Base-Base interactions energy: -420.185 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.002 local terms energy: -164.311279 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -51.005 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: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -578.827359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.827359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.502449 (E_RNA) where: Base-Base interactions energy: -425.576 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.001 local terms energy: -153.925597 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -568.584449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.584449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.973033 (E_RNA) where: Base-Base interactions energy: -422.234 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.001 local terms energy: -146.738293 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -562.961085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.961085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.776638 (E_RNA) where: Base-Base interactions energy: -417.398 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.290 local terms energy: -146.088983 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -428.398395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.398395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.992556 (E_RNA) where: Base-Base interactions energy: -328.241 where: short stacking energy: -108.976 Base-Backbone interact. energy: 0.916 local terms energy: -107.667573 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -489.109476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.109476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.716244 (E_RNA) where: Base-Base interactions energy: -366.154 where: short stacking energy: -138.460 Base-Backbone interact. energy: -0.278 local terms energy: -124.284830 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -412.482588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.482588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.262398 (E_RNA) where: Base-Base interactions energy: -314.931 where: short stacking energy: -120.431 Base-Backbone interact. energy: -0.330 local terms energy: -109.001211 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 11.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -597.121370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.121370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.317401 (E_RNA) where: Base-Base interactions energy: -440.404 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.001 local terms energy: -156.912946 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.107 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -597.823760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.823760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.124243 (E_RNA) where: Base-Base interactions energy: -431.481 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.041 local terms energy: -166.602290 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -50.843 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: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -585.225887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.225887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.532363 (E_RNA) where: Base-Base interactions energy: -430.514 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.013 local terms energy: -155.005416 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -48.930 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: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -574.450245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.450245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.032705 (E_RNA) where: Base-Base interactions energy: -427.552 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.001 local terms energy: -147.584295 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -567.670523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.670523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.412709 (E_RNA) where: Base-Base interactions energy: -424.185 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.122 local terms energy: -144.104979 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -572.165735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.165735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.602898 (E_RNA) where: Base-Base interactions energy: -415.119 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.379 local terms energy: -157.104849 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -48.949 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: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -560.597426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.597426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.738448 (E_RNA) where: Base-Base interactions energy: -408.253 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.055 local terms energy: -152.430084 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.411 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: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -508.529496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.529496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.014420 (E_RNA) where: Base-Base interactions energy: -381.066 where: short stacking energy: -144.433 Base-Backbone interact. energy: 0.285 local terms energy: -128.233580 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -426.569509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.569509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.463868 (E_RNA) where: Base-Base interactions energy: -330.147 where: short stacking energy: -121.521 Base-Backbone interact. energy: 7.794 local terms energy: -119.753202 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -31.799 Dist. restrs. and SS energy: 13.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -391.781270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.781270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.029231 (E_RNA) where: Base-Base interactions energy: -292.990 where: short stacking energy: -111.810 Base-Backbone interact. energy: -0.493 local terms energy: -114.970617 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 16.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -600.652683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.652683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.872085 (E_RNA) where: Base-Base interactions energy: -430.722 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.004 local terms energy: -170.145824 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -51.103 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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -592.595279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.595279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.014784 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.122 local terms energy: -173.356238 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -585.075857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.075857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.437704 (E_RNA) where: Base-Base interactions energy: -420.462 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.007 local terms energy: -165.505352 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -583.711087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.711087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.886525 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -163.677 Base-Backbone interact. energy: -0.001 local terms energy: -153.601905 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -50.153 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: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -572.696843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.696843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.168693 (E_RNA) where: Base-Base interactions energy: -423.283 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.041 local terms energy: -149.844514 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -562.252504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.252504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.457213 (E_RNA) where: Base-Base interactions energy: -419.728 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.001 local terms energy: -142.728762 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -48.282 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: 212 Temperature: 1.200000 Total energy: -566.146609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.146609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.771206 (E_RNA) where: Base-Base interactions energy: -416.390 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.014 local terms energy: -150.368030 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.959 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: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -511.251745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.251745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.649303 (E_RNA) where: Base-Base interactions energy: -388.312 where: short stacking energy: -141.816 Base-Backbone interact. energy: -0.655 local terms energy: -122.681698 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -39.207 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: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -414.903700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.903700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.937242 (E_RNA) where: Base-Base interactions energy: -310.697 where: short stacking energy: -118.133 Base-Backbone interact. energy: 0.858 local terms energy: -110.098011 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -393.478554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.478554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.565463 (E_RNA) where: Base-Base interactions energy: -292.811 where: short stacking energy: -99.434 Base-Backbone interact. energy: -1.003 local terms energy: -112.751729 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 13.087 (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: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -604.156922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.156922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.556415 (E_RNA) where: Base-Base interactions energy: -435.432 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.001 local terms energy: -169.122738 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -49.425 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: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -593.066257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.066257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.293243 (E_RNA) where: Base-Base interactions energy: -435.875 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.492 local terms energy: -158.015053 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -592.008584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.008584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.188129 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.001 local terms energy: -166.424153 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -586.789030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.789030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.046832 (E_RNA) where: Base-Base interactions energy: -425.120 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.402 local terms energy: -161.525017 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -51.074 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: 213 Temperature: 1.100000 Total energy: -569.954799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.954799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.543051 (E_RNA) where: Base-Base interactions energy: -413.516 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.004 local terms energy: -157.022294 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -47.616 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: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -577.070862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.070862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.725355 (E_RNA) where: Base-Base interactions energy: -418.204 where: short stacking energy: -160.054 Base-Backbone interact. energy: 0.484 local terms energy: -160.005496 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -47.326 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: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -563.841295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.841295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.130718 (E_RNA) where: Base-Base interactions energy: -423.329 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.000 local terms energy: -140.800998 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -510.604876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.604876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.222846 (E_RNA) where: Base-Base interactions energy: -375.354 where: short stacking energy: -140.593 Base-Backbone interact. energy: -0.914 local terms energy: -134.953916 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -417.151044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.151044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.366031 (E_RNA) where: Base-Base interactions energy: -324.009 where: short stacking energy: -120.641 Base-Backbone interact. energy: -0.486 local terms energy: -101.870374 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -430.450249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.450249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.729605 (E_RNA) where: Base-Base interactions energy: -313.189 where: short stacking energy: -101.096 Base-Backbone interact. energy: -0.022 local terms energy: -121.518655 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -598.026998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.026998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.319613 (E_RNA) where: Base-Base interactions energy: -436.467 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.002 local terms energy: -161.851050 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -593.387354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.387354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.810329 (E_RNA) where: Base-Base interactions energy: -442.222 where: short stacking energy: -171.587 Base-Backbone interact. energy: -0.007 local terms energy: -151.580853 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -585.572170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.572170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.251723 (E_RNA) where: Base-Base interactions energy: -429.020 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.240 local terms energy: -156.991394 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -48.523 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: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -586.731519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.731519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.873757 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.000 local terms energy: -158.692933 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -583.796143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.796143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.207012 (E_RNA) where: Base-Base interactions energy: -422.273 where: short stacking energy: -160.320 Base-Backbone interact. energy: 0.508 local terms energy: -162.442042 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -570.431481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.431481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.776276 (E_RNA) where: Base-Base interactions energy: -422.521 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.002 local terms energy: -148.253881 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.613 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: 214 Temperature: 1.200000 Total energy: -556.844780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.844780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.283635 (E_RNA) where: Base-Base interactions energy: -419.319 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.001 local terms energy: -137.963546 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -506.017885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.017885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.784234 (E_RNA) where: Base-Base interactions energy: -382.035 where: short stacking energy: -139.701 Base-Backbone interact. energy: -0.127 local terms energy: -124.622668 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -467.839619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.839619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.876918 (E_RNA) where: Base-Base interactions energy: -338.048 where: short stacking energy: -123.060 Base-Backbone interact. energy: -0.448 local terms energy: -133.141415 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -451.563031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.563031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.087217 (E_RNA) where: Base-Base interactions energy: -346.390 where: short stacking energy: -130.305 Base-Backbone interact. energy: 7.518 local terms energy: -117.215290 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -604.370825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.370825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.747797 (E_RNA) where: Base-Base interactions energy: -433.988 where: short stacking energy: -175.247 Base-Backbone interact. energy: -0.001 local terms energy: -171.097813 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -595.909356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.909356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.078753 (E_RNA) where: Base-Base interactions energy: -438.182 where: short stacking energy: -166.988 Base-Backbone interact. energy: -0.697 local terms energy: -157.199828 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -50.140 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: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -584.884294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.884294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.085865 (E_RNA) where: Base-Base interactions energy: -427.408 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.053 local terms energy: -157.624899 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -577.614337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.614337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.718754 (E_RNA) where: Base-Base interactions energy: -425.259 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.122 local terms energy: -152.336971 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -572.300775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.300775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.774086 (E_RNA) where: Base-Base interactions energy: -425.036 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.125 local terms energy: -147.612855 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -566.289209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.289209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.161250 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.001 local terms energy: -150.833924 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -566.793478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.793478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.160631 (E_RNA) where: Base-Base interactions energy: -419.180 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.003 local terms energy: -147.977809 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -485.637386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.637386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.118917 (E_RNA) where: Base-Base interactions energy: -368.719 where: short stacking energy: -129.226 Base-Backbone interact. energy: -0.201 local terms energy: -118.199136 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -445.463772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.463772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.449716 (E_RNA) where: Base-Base interactions energy: -323.690 where: short stacking energy: -119.875 Base-Backbone interact. energy: -0.093 local terms energy: -127.666412 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -422.037288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.037288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.728974 (E_RNA) where: Base-Base interactions energy: -315.000 where: short stacking energy: -114.937 Base-Backbone interact. energy: 1.543 local terms energy: -112.272679 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -601.894951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.894951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.348706 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.004 local terms energy: -172.385183 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -584.407254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.407254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.580379 (E_RNA) where: Base-Base interactions energy: -423.820 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.000 local terms energy: -160.760443 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -584.907139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.907139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.037999 (E_RNA) where: Base-Base interactions energy: -440.918 where: short stacking energy: -175.679 Base-Backbone interact. energy: -0.002 local terms energy: -144.118214 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -567.393144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.393144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.544297 (E_RNA) where: Base-Base interactions energy: -425.533 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.004 local terms energy: -142.007216 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -579.461871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.461871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.714614 (E_RNA) where: Base-Base interactions energy: -425.404 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.000 local terms energy: -154.806917 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -583.201484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.201484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.365832 (E_RNA) where: Base-Base interactions energy: -421.328 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.000 local terms energy: -162.037250 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -517.487348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.487348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.534486 (E_RNA) where: Base-Base interactions energy: -394.840 where: short stacking energy: -146.677 Base-Backbone interact. energy: 1.499 local terms energy: -125.193665 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -36.980 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: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -555.310983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.310983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.756179 (E_RNA) where: Base-Base interactions energy: -406.623 where: short stacking energy: -158.502 Base-Backbone interact. energy: 0.025 local terms energy: -149.157826 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -474.451547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.451547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.500490 (E_RNA) where: Base-Base interactions energy: -364.051 where: short stacking energy: -135.750 Base-Backbone interact. energy: -0.310 local terms energy: -116.139409 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -425.954872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.954872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.698447 (E_RNA) where: Base-Base interactions energy: -309.645 where: short stacking energy: -108.916 Base-Backbone interact. energy: -0.334 local terms energy: -125.756982 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -29.496 Dist. restrs. and SS energy: 9.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -603.146931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.146931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.411698 (E_RNA) where: Base-Base interactions energy: -438.138 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.001 local terms energy: -165.273203 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -588.413212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.413212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.152467 (E_RNA) where: Base-Base interactions energy: -427.656 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.006 local terms energy: -161.490305 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -47.936 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: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -583.627671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.627671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.800477 (E_RNA) where: Base-Base interactions energy: -428.455 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.001 local terms energy: -155.345283 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -572.930170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.930170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.138678 (E_RNA) where: Base-Base interactions energy: -422.939 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.003 local terms energy: -150.196195 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -571.872554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.872554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.470073 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.005 local terms energy: -152.345265 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -568.771353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.771353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.059179 (E_RNA) where: Base-Base interactions energy: -420.939 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.528 local terms energy: -147.592244 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -509.911624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.911624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.423977 (E_RNA) where: Base-Base interactions energy: -384.953 where: short stacking energy: -143.679 Base-Backbone interact. energy: 1.970 local terms energy: -127.440893 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -38.999 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: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -559.965112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.965112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.237534 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.217 local terms energy: -146.455575 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -50.049 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: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -491.510371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.510371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.235499 (E_RNA) where: Base-Base interactions energy: -364.682 where: short stacking energy: -137.505 Base-Backbone interact. energy: 0.200 local terms energy: -130.753715 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 3.725 (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: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -420.199609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.199609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.113602 (E_RNA) where: Base-Base interactions energy: -322.956 where: short stacking energy: -118.829 Base-Backbone interact. energy: 0.231 local terms energy: -106.389260 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 8.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -593.675578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.675578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.061093 (E_RNA) where: Base-Base interactions energy: -434.246 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.006 local terms energy: -159.809129 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -595.676002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.676002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.207984 (E_RNA) where: Base-Base interactions energy: -436.150 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.001 local terms energy: -160.056788 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -51.490 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: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -589.280635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.280635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.428105 (E_RNA) where: Base-Base interactions energy: -434.036 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.042 local terms energy: -155.349748 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -571.069781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.069781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.345493 (E_RNA) where: Base-Base interactions energy: -419.313 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.005 local terms energy: -152.027353 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -48.818 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: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -566.936990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.936990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.362178 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.002 local terms energy: -149.142137 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -561.057348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.057348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.269419 (E_RNA) where: Base-Base interactions energy: -412.843 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.594 local terms energy: -147.831779 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -47.257 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: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -564.357023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.357023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.616443 (E_RNA) where: Base-Base interactions energy: -423.585 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.000 local terms energy: -142.031335 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -484.575309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.575309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.615540 (E_RNA) where: Base-Base interactions energy: -351.457 where: short stacking energy: -128.357 Base-Backbone interact. energy: -0.178 local terms energy: -133.981004 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -468.420753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.420753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.089190 (E_RNA) where: Base-Base interactions energy: -340.637 where: short stacking energy: -119.271 Base-Backbone interact. energy: 1.797 local terms energy: -131.248881 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -394.431546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.431546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.433865 (E_RNA) where: Base-Base interactions energy: -316.184 where: short stacking energy: -124.564 Base-Backbone interact. energy: 0.944 local terms energy: -92.193608 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 13.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -586.355571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.355571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486821 (E_RNA) where: Base-Base interactions energy: -424.826 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.013 local terms energy: -161.647676 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -593.008991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.008991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.269286 (E_RNA) where: Base-Base interactions energy: -437.776 where: short stacking energy: -178.028 Base-Backbone interact. energy: -0.002 local terms energy: -155.491218 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -589.614520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.614520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.832169 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.635 local terms energy: -164.209077 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -51.609 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: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -577.341172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.341172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.019864 (E_RNA) where: Base-Base interactions energy: -429.157 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.043 local terms energy: -148.819483 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -568.837330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.837330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.340069 (E_RNA) where: Base-Base interactions energy: -416.900 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.803 local terms energy: -151.636834 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -48.221 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: 219 Temperature: 1.150000 Total energy: -579.321889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.321889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.810050 (E_RNA) where: Base-Base interactions energy: -420.286 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.236 local terms energy: -159.288235 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -49.690 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: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -544.123267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.123267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.394729 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.002 local terms energy: -139.519306 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -486.578679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.578679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.337463 (E_RNA) where: Base-Base interactions energy: -371.488 where: short stacking energy: -135.768 Base-Backbone interact. energy: 2.742 local terms energy: -118.591904 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -488.631428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.631428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.871899 (E_RNA) where: Base-Base interactions energy: -359.575 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.599 local terms energy: -130.698260 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -391.644368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.644368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.621178 (E_RNA) where: Base-Base interactions energy: -296.797 where: short stacking energy: -107.785 Base-Backbone interact. energy: 1.408 local terms energy: -105.232086 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 8.977 (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: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -602.425416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.425416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.576537 (E_RNA) where: Base-Base interactions energy: -439.743 where: short stacking energy: -172.020 Base-Backbone interact. energy: -0.041 local terms energy: -162.792090 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -50.231 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: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -601.282852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.282852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.780094 (E_RNA) where: Base-Base interactions energy: -431.051 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.124 local terms energy: -170.605214 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -587.570363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.832463 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.001 local terms energy: -162.583404 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -585.271938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.271938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.708920 (E_RNA) where: Base-Base interactions energy: -435.697 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.001 local terms energy: -150.010799 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.502 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: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -568.578729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.578729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.097112 (E_RNA) where: Base-Base interactions energy: -422.930 where: short stacking energy: -171.324 Base-Backbone interact. energy: -0.280 local terms energy: -145.887188 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -573.007823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.007823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.340093 (E_RNA) where: Base-Base interactions energy: -419.414 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.001 local terms energy: -153.925484 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -48.463 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: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -558.685491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.685491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.906991 (E_RNA) where: Base-Base interactions energy: -401.862 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.007 local terms energy: -157.038291 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -47.059 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: 220 Temperature: 1.250000 Total energy: -496.577766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.577766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.855692 (E_RNA) where: Base-Base interactions energy: -368.136 where: short stacking energy: -130.831 Base-Backbone interact. energy: -0.501 local terms energy: -129.219137 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -409.674266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.674266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.588861 (E_RNA) where: Base-Base interactions energy: -299.140 where: short stacking energy: -114.059 Base-Backbone interact. energy: -1.067 local terms energy: -117.564717 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -468.721398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.721398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.437780 (E_RNA) where: Base-Base interactions energy: -342.901 where: short stacking energy: -132.745 Base-Backbone interact. energy: 0.604 local terms energy: -129.140797 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -603.874452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.874452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.200554 (E_RNA) where: Base-Base interactions energy: -440.344 where: short stacking energy: -176.581 Base-Backbone interact. energy: -0.000 local terms energy: -163.855825 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -49.132 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: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -591.648120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.873826 (E_RNA) where: Base-Base interactions energy: -423.558 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.001 local terms energy: -168.315094 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -592.517046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.517046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840592 (E_RNA) where: Base-Base interactions energy: -434.151 where: short stacking energy: -169.418 Base-Backbone interact. energy: 1.328 local terms energy: -160.017406 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -575.794490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.794490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.318365 (E_RNA) where: Base-Base interactions energy: -420.515 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.003 local terms energy: -155.800788 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -569.058192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.058192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.436918 (E_RNA) where: Base-Base interactions energy: -415.754 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.003 local terms energy: -153.679933 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.263 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: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -552.349682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.349682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.684125 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.004 local terms energy: -143.201864 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -564.444187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.444187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.967042 (E_RNA) where: Base-Base interactions energy: -415.869 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.245 local terms energy: -148.852346 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -49.363 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: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -491.137299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.137299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.366145 (E_RNA) where: Base-Base interactions energy: -360.668 where: short stacking energy: -133.313 Base-Backbone interact. energy: -1.334 local terms energy: -130.363643 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -422.070156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.070156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.594239 (E_RNA) where: Base-Base interactions energy: -286.639 where: short stacking energy: -112.809 Base-Backbone interact. energy: -1.846 local terms energy: -142.691972 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -442.473377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.473377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.264759 (E_RNA) where: Base-Base interactions energy: -343.834 where: short stacking energy: -129.222 Base-Backbone interact. energy: 2.698 local terms energy: -103.128198 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -0.330 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -605.816555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.816555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.888714 (E_RNA) where: Base-Base interactions energy: -441.535 where: short stacking energy: -173.993 Base-Backbone interact. energy: -0.001 local terms energy: -164.352616 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -51.347 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: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -592.886587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.886587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.169896 (E_RNA) where: Base-Base interactions energy: -428.959 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.050 local terms energy: -164.194659 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -588.531508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.531508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.691691 (E_RNA) where: Base-Base interactions energy: -430.366 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.001 local terms energy: -159.811504 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -576.878488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.878488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.089891 (E_RNA) where: Base-Base interactions energy: -418.090 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.003 local terms energy: -158.996543 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -577.791556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.791556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.997610 (E_RNA) where: Base-Base interactions energy: -423.032 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.019 local terms energy: -154.946398 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -48.959 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: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -562.324262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.324262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.614183 (E_RNA) where: Base-Base interactions energy: -410.049 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.005 local terms energy: -152.560647 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -47.719 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: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -567.262212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.262212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.030047 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.125 local terms energy: -158.458335 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -49.098 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: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -471.129843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.129843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.250232 (E_RNA) where: Base-Base interactions energy: -354.476 where: short stacking energy: -131.938 Base-Backbone interact. energy: -0.408 local terms energy: -120.366328 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -467.763341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.763341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.509537 (E_RNA) where: Base-Base interactions energy: -347.447 where: short stacking energy: -125.888 Base-Backbone interact. energy: 0.680 local terms energy: -121.742955 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -408.855028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.855028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.291432 (E_RNA) where: Base-Base interactions energy: -300.586 where: short stacking energy: -105.640 Base-Backbone interact. energy: 0.156 local terms energy: -115.948654 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -604.163029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.163029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.400039 (E_RNA) where: Base-Base interactions energy: -435.217 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.023 local terms energy: -169.160557 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -599.526785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.526785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.746324 (E_RNA) where: Base-Base interactions energy: -434.410 where: short stacking energy: -165.722 Base-Backbone interact. energy: -0.010 local terms energy: -166.351356 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -571.440630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.440630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.095278 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.169 local terms energy: -154.142162 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -583.856844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.856844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.965049 (E_RNA) where: Base-Base interactions energy: -434.525 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.006 local terms energy: -149.434493 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -581.305469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.822946 (E_RNA) where: Base-Base interactions energy: -432.609 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.002 local terms energy: -149.211643 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -50.742 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: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -566.235287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.235287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.465400 (E_RNA) where: Base-Base interactions energy: -421.669 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.242 local terms energy: -144.554369 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -566.659524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.659524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.153621 (E_RNA) where: Base-Base interactions energy: -415.964 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.002 local terms energy: -151.187613 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -494.444230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.444230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.518267 (E_RNA) where: Base-Base interactions energy: -369.470 where: short stacking energy: -135.502 Base-Backbone interact. energy: -0.654 local terms energy: -125.393557 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -472.132050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.132050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.373554 (E_RNA) where: Base-Base interactions energy: -347.104 where: short stacking energy: -126.184 Base-Backbone interact. energy: -0.349 local terms energy: -125.920831 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -403.377646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.377646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.807825 (E_RNA) where: Base-Base interactions energy: -310.742 where: short stacking energy: -117.107 Base-Backbone interact. energy: 4.764 local terms energy: -106.822514 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -594.446249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.446249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.955679 (E_RNA) where: Base-Base interactions energy: -424.913 where: short stacking energy: -165.331 Base-Backbone interact. energy: 0.815 local terms energy: -170.858010 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -610.728674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.728674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.059546 (E_RNA) where: Base-Base interactions energy: -442.261 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.000 local terms energy: -168.798544 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -51.298 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: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -593.830654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.830654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.962687 (E_RNA) where: Base-Base interactions energy: -438.060 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.001 local terms energy: -155.902084 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -580.287116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.287116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.658868 (E_RNA) where: Base-Base interactions energy: -420.985 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.001 local terms energy: -159.672294 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -49.820 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: 224 Temperature: 1.100000 Total energy: -575.752096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.752096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.491767 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.005 local terms energy: -161.428523 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.278 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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -570.828561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.828561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.193432 (E_RNA) where: Base-Base interactions energy: -421.240 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.002 local terms energy: -149.950913 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.507 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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -555.046199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.046199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.834759 (E_RNA) where: Base-Base interactions energy: -400.378 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.166 local terms energy: -155.291232 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -522.033287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.033287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.476311 (E_RNA) where: Base-Base interactions energy: -388.472 where: short stacking energy: -141.970 Base-Backbone interact. energy: -0.018 local terms energy: -133.986294 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -41.939 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: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -499.922310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.922310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.627251 (E_RNA) where: Base-Base interactions energy: -367.376 where: short stacking energy: -139.625 Base-Backbone interact. energy: -0.034 local terms energy: -135.217371 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -399.199012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.199012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.306062 (E_RNA) where: Base-Base interactions energy: -293.701 where: short stacking energy: -99.584 Base-Backbone interact. energy: -0.728 local terms energy: -110.877415 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -599.484198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.484198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.725574 (E_RNA) where: Base-Base interactions energy: -437.435 where: short stacking energy: -171.109 Base-Backbone interact. energy: -0.002 local terms energy: -162.288630 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -589.664909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.664909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.388261 (E_RNA) where: Base-Base interactions energy: -432.239 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.001 local terms energy: -158.148558 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -595.019215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.019215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.156282 (E_RNA) where: Base-Base interactions energy: -430.058 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.000 local terms energy: -165.098030 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -591.219860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.219860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.367126 (E_RNA) where: Base-Base interactions energy: -427.619 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.001 local terms energy: -163.747865 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -51.534 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: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -578.879963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.879963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.304931 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.280 local terms energy: -156.298771 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -574.267399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.267399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.541426 (E_RNA) where: Base-Base interactions energy: -425.486 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.006 local terms energy: -149.049686 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -548.548464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.548464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.106222 (E_RNA) where: Base-Base interactions energy: -413.422 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.008 local terms energy: -135.676599 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -498.800478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.800478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.384850 (E_RNA) where: Base-Base interactions energy: -369.090 where: short stacking energy: -143.847 Base-Backbone interact. energy: 2.581 local terms energy: -132.875850 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -40.969 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: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -562.263357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.263357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.821328 (E_RNA) where: Base-Base interactions energy: -412.128 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.004 local terms energy: -150.689182 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -51.199 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: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -415.615072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.615072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.677626 (E_RNA) where: Base-Base interactions energy: -311.217 where: short stacking energy: -108.753 Base-Backbone interact. energy: -0.407 local terms energy: -111.054067 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -593.763498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.763498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.965033 (E_RNA) where: Base-Base interactions energy: -429.318 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.744 local terms energy: -163.902942 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -609.023975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.023975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.195375 (E_RNA) where: Base-Base interactions energy: -436.358 where: short stacking energy: -173.650 Base-Backbone interact. energy: -0.123 local terms energy: -172.714153 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -590.729350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.729350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.925172 (E_RNA) where: Base-Base interactions energy: -433.537 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.314 local terms energy: -157.073713 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -578.495707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.495707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.674893 (E_RNA) where: Base-Base interactions energy: -424.535 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.002 local terms energy: -154.138291 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -50.547 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: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -574.374867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.374867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.615644 (E_RNA) where: Base-Base interactions energy: -422.195 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.000 local terms energy: -152.419923 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -558.501630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.501630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.775138 (E_RNA) where: Base-Base interactions energy: -409.625 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.511 local terms energy: -148.847368 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -542.242135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.242135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.019900 (E_RNA) where: Base-Base interactions energy: -404.977 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.021 local terms energy: -138.022432 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -46.892 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: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -474.747726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.747726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.163720 (E_RNA) where: Base-Base interactions energy: -365.005 where: short stacking energy: -130.660 Base-Backbone interact. energy: 0.508 local terms energy: -113.713152 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -10.464 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -549.738230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.738230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.505700 (E_RNA) where: Base-Base interactions energy: -405.847 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.041 local terms energy: -145.188244 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -418.694790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.694790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.538930 (E_RNA) where: Base-Base interactions energy: -303.063 where: short stacking energy: -108.378 Base-Backbone interact. energy: -1.193 local terms energy: -119.710053 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -596.331680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.331680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.483162 (E_RNA) where: Base-Base interactions energy: -434.809 where: short stacking energy: -171.223 Base-Backbone interact. energy: -0.002 local terms energy: -161.672148 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.815 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: 227 Temperature: 0.950000 Total energy: -594.659976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.659976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.814605 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.004 local terms energy: -157.627089 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -597.267177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.267177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.497762 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.000 local terms energy: -173.144202 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -579.972670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.972670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.433146 (E_RNA) where: Base-Base interactions energy: -422.537 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.003 local terms energy: -157.893867 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -567.550312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.550312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.787848 (E_RNA) where: Base-Base interactions energy: -417.882 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.001 local terms energy: -149.904512 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -560.709539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.709539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.131128 (E_RNA) where: Base-Base interactions energy: -401.504 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.341 local terms energy: -159.286377 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -47.332 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: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -560.658543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.658543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.643866 (E_RNA) where: Base-Base interactions energy: -415.856 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.006 local terms energy: -146.142369 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -553.056563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.056563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.658660 (E_RNA) where: Base-Base interactions energy: -407.125 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.043 local terms energy: -146.490350 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -493.542950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.542950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.031065 (E_RNA) where: Base-Base interactions energy: -356.781 where: short stacking energy: -134.964 Base-Backbone interact. energy: 1.951 local terms energy: -140.200628 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -418.261455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.261455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.144018 (E_RNA) where: Base-Base interactions energy: -313.031 where: short stacking energy: -122.263 Base-Backbone interact. energy: -0.739 local terms energy: -116.674442 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 10.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -601.158722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.158722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.446424 (E_RNA) where: Base-Base interactions energy: -437.446 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.000 local terms energy: -163.999671 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.253 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: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -591.052394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.052394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.234711 (E_RNA) where: Base-Base interactions energy: -439.864 where: short stacking energy: -173.339 Base-Backbone interact. energy: -0.002 local terms energy: -151.368629 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -47.696 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: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -589.486882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.486882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934642 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.490 local terms energy: -159.718292 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -574.304221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.304221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.366610 (E_RNA) where: Base-Base interactions energy: -422.276 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.002 local terms energy: -152.088370 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -571.578370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.578370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.833735 (E_RNA) where: Base-Base interactions energy: -427.762 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.001 local terms energy: -144.069966 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -562.853877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.853877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.201839 (E_RNA) where: Base-Base interactions energy: -412.330 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.001 local terms energy: -150.870838 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.368 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: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -553.459772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.459772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.184627 (E_RNA) where: Base-Base interactions energy: -419.162 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.169 local terms energy: -134.854234 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -10.156 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -566.627039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.627039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.176058 (E_RNA) where: Base-Base interactions energy: -415.066 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.005 local terms energy: -152.105033 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -512.040711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.040711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.884845 (E_RNA) where: Base-Base interactions energy: -382.207 where: short stacking energy: -141.784 Base-Backbone interact. energy: -0.429 local terms energy: -130.248325 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -367.784898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.784898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.127764 (E_RNA) where: Base-Base interactions energy: -268.703 where: short stacking energy: -96.009 Base-Backbone interact. energy: 1.770 local terms energy: -114.194641 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 13.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -602.137630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.137630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.302316 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.005 local terms energy: -167.606132 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -49.053 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: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -598.325756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.325756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.386557 (E_RNA) where: Base-Base interactions energy: -438.263 where: short stacking energy: -170.436 Base-Backbone interact. energy: -0.003 local terms energy: -160.120131 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -47.745 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: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -588.880756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.880756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.135502 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.001 local terms energy: -158.235399 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -574.715874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.715874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.019812 (E_RNA) where: Base-Base interactions energy: -420.392 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.001 local terms energy: -154.627041 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -48.869 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: 229 Temperature: 1.100000 Total energy: -571.707774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.707774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.907679 (E_RNA) where: Base-Base interactions energy: -406.834 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.001 local terms energy: -165.072573 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -51.016 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: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -577.395156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.395156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.659151 (E_RNA) where: Base-Base interactions energy: -426.680 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.157 local terms energy: -150.822933 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -555.585991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.585991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.096681 (E_RNA) where: Base-Base interactions energy: -416.584 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.002 local terms energy: -139.510638 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -48.468 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: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -557.925008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.925008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.811585 (E_RNA) where: Base-Base interactions energy: -411.319 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.003 local terms energy: -147.489646 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -51.058 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: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -476.951977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.951977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.970541 (E_RNA) where: Base-Base interactions energy: -347.384 where: short stacking energy: -128.267 Base-Backbone interact. energy: 2.475 local terms energy: -133.061886 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -40.603 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: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -346.224920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.224920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.968339 (E_RNA) where: Base-Base interactions energy: -238.279 where: short stacking energy: -85.142 Base-Backbone interact. energy: -0.036 local terms energy: -119.689908 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 10.743 (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: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -606.019556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.019556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.125653 (E_RNA) where: Base-Base interactions energy: -440.869 where: short stacking energy: -173.448 Base-Backbone interact. energy: -0.001 local terms energy: -165.255734 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -50.891 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: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -599.896644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.896644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.073867 (E_RNA) where: Base-Base interactions energy: -435.160 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.001 local terms energy: -164.912974 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -50.610 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: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -587.344521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.344521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.700138 (E_RNA) where: Base-Base interactions energy: -436.514 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.001 local terms energy: -151.184562 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -49.620 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: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -578.840475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.840475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.455287 (E_RNA) where: Base-Base interactions energy: -426.891 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.002 local terms energy: -152.562066 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -49.907 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: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -563.552994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.552994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.910629 (E_RNA) where: Base-Base interactions energy: -409.534 where: short stacking energy: -151.354 Base-Backbone interact. energy: -0.000 local terms energy: -154.376430 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -565.620161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.620161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.781427 (E_RNA) where: Base-Base interactions energy: -421.467 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.280 local terms energy: -144.034607 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -47.952 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -565.691747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.691747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.921520 (E_RNA) where: Base-Base interactions energy: -420.321 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.001 local terms energy: -145.599520 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -541.224982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.224982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.684725 (E_RNA) where: Base-Base interactions energy: -412.244 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.044 local terms energy: -129.396208 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -489.530710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.530710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.049746 (E_RNA) where: Base-Base interactions energy: -374.427 where: short stacking energy: -133.250 Base-Backbone interact. energy: -0.027 local terms energy: -115.596082 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -36.016 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: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -366.394207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.394207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.371283 (E_RNA) where: Base-Base interactions energy: -288.672 where: short stacking energy: -95.556 Base-Backbone interact. energy: -0.845 local terms energy: -92.854383 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 15.977 (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: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -606.688328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.688328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.119152 (E_RNA) where: Base-Base interactions energy: -445.685 where: short stacking energy: -178.673 Base-Backbone interact. energy: -0.592 local terms energy: -160.841932 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -603.168108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.168108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.541474 (E_RNA) where: Base-Base interactions energy: -438.504 where: short stacking energy: -172.988 Base-Backbone interact. energy: -0.008 local terms energy: -165.029654 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.814 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: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -595.173066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.173066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.481809 (E_RNA) where: Base-Base interactions energy: -427.436 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.001 local terms energy: -168.044551 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -50.609 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: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -572.765447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.765447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.909132 (E_RNA) where: Base-Base interactions energy: -416.147 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.010 local terms energy: -156.752681 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -580.549115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.549115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.796664 (E_RNA) where: Base-Base interactions energy: -429.060 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.051 local terms energy: -151.686326 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -46.616 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: 231 Temperature: 1.150000 Total energy: -559.632626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.632626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.084229 (E_RNA) where: Base-Base interactions energy: -423.787 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.003 local terms energy: -136.293504 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -50.530 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: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -561.203320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.203320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.695530 (E_RNA) where: Base-Base interactions energy: -417.226 where: short stacking energy: -156.053 Base-Backbone interact. energy: -0.000 local terms energy: -144.469046 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -48.888 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: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -546.193194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.193194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.670671 (E_RNA) where: Base-Base interactions energy: -397.638 where: short stacking energy: -153.528 Base-Backbone interact. energy: -0.281 local terms energy: -150.470838 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -489.419332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.419332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.634677 (E_RNA) where: Base-Base interactions energy: -377.543 where: short stacking energy: -139.154 Base-Backbone interact. energy: 0.002 local terms energy: -113.093434 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -377.237810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.237810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.171321 (E_RNA) where: Base-Base interactions energy: -285.705 where: short stacking energy: -96.180 Base-Backbone interact. energy: -0.760 local terms energy: -108.784474 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -26.770 Dist. restrs. and SS energy: 17.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -607.417257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.417257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.546997 (E_RNA) where: Base-Base interactions energy: -443.250 where: short stacking energy: -176.050 Base-Backbone interact. energy: -0.003 local terms energy: -164.378201 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -602.870886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.870886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.012255 (E_RNA) where: Base-Base interactions energy: -443.702 where: short stacking energy: -172.774 Base-Backbone interact. energy: -0.041 local terms energy: -159.269572 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -584.375716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.375716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.851532 (E_RNA) where: Base-Base interactions energy: -423.632 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.003 local terms energy: -161.217016 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -50.835 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: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -585.346320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.346320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.489640 (E_RNA) where: Base-Base interactions energy: -431.799 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.156 local terms energy: -153.535224 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -51.818 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: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -573.083757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.083757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.186371 (E_RNA) where: Base-Base interactions energy: -416.135 where: short stacking energy: -154.069 Base-Backbone interact. energy: -0.004 local terms energy: -157.047422 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -562.376531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.376531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.726256 (E_RNA) where: Base-Base interactions energy: -414.588 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.002 local terms energy: -148.136042 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -47.941 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: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -552.981408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.981408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.258051 (E_RNA) where: Base-Base interactions energy: -408.938 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.006 local terms energy: -145.083356 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -546.171406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.171406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.063809 (E_RNA) where: Base-Base interactions energy: -400.141 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.000 local terms energy: -146.922879 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -494.517024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.517024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.376963 (E_RNA) where: Base-Base interactions energy: -367.721 where: short stacking energy: -133.603 Base-Backbone interact. energy: 0.319 local terms energy: -127.974912 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -392.278636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.278636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.101329 (E_RNA) where: Base-Base interactions energy: -284.102 where: short stacking energy: -95.223 Base-Backbone interact. energy: -0.179 local terms energy: -119.187760 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 10.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -604.889715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.889715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.320556 (E_RNA) where: Base-Base interactions energy: -438.814 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.007 local terms energy: -166.499879 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -590.759246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.759246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.980526 (E_RNA) where: Base-Base interactions energy: -436.969 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.002 local terms energy: -154.009627 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -588.716767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.716767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.041120 (E_RNA) where: Base-Base interactions energy: -425.230 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.123 local terms energy: -163.688633 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -585.654233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.654233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.978504 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.239 local terms energy: -151.122263 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -568.471263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.471263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.610735 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.015 local terms energy: -148.755445 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -48.623 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: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -560.352678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.352678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.900075 (E_RNA) where: Base-Base interactions energy: -422.056 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.203 local terms energy: -139.069083 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -554.232041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.232041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.677497 (E_RNA) where: Base-Base interactions energy: -412.464 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.209 local terms energy: -142.004520 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -558.321436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.321436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.820639 (E_RNA) where: Base-Base interactions energy: -411.167 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.003 local terms energy: -147.650618 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -491.192512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.192512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.220276 (E_RNA) where: Base-Base interactions energy: -358.983 where: short stacking energy: -131.812 Base-Backbone interact. energy: 1.857 local terms energy: -136.094319 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -438.689735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.689735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.120018 (E_RNA) where: Base-Base interactions energy: -325.863 where: short stacking energy: -119.385 Base-Backbone interact. energy: -0.733 local terms energy: -116.873790 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -600.389796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.389796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.792378 (E_RNA) where: Base-Base interactions energy: -432.996 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.041 local terms energy: -167.755557 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -48.730 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -582.960287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.960287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.315133 (E_RNA) where: Base-Base interactions energy: -426.466 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.001 local terms energy: -157.090922 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -590.446628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.446628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.703641 (E_RNA) where: Base-Base interactions energy: -436.321 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.002 local terms energy: -154.381135 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -576.295025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.295025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.574574 (E_RNA) where: Base-Base interactions energy: -424.041 where: short stacking energy: -155.075 Base-Backbone interact. energy: 0.964 local terms energy: -153.497796 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -47.900 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: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -599.077152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.077152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.300068 (E_RNA) where: Base-Base interactions energy: -434.427 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.280 local terms energy: -164.593001 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -570.872669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.872669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.776318 (E_RNA) where: Base-Base interactions energy: -421.787 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.042 local terms energy: -149.947093 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -565.291631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.291631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.704088 (E_RNA) where: Base-Base interactions energy: -418.882 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.575 local terms energy: -146.247833 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -49.434 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: 234 Temperature: 1.250000 Total energy: -552.657124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.657124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.001066 (E_RNA) where: Base-Base interactions energy: -409.495 where: short stacking energy: -149.236 Base-Backbone interact. energy: -0.001 local terms energy: -143.505294 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -510.624664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.624664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.258652 (E_RNA) where: Base-Base interactions energy: -372.528 where: short stacking energy: -145.647 Base-Backbone interact. energy: -0.677 local terms energy: -140.053442 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -436.674635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.674635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.599473 (E_RNA) where: Base-Base interactions energy: -333.760 where: short stacking energy: -121.479 Base-Backbone interact. energy: -0.789 local terms energy: -110.050868 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -607.753632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.753632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.906873 (E_RNA) where: Base-Base interactions energy: -440.865 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.002 local terms energy: -167.040140 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -597.153892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.153892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.468246 (E_RNA) where: Base-Base interactions energy: -431.894 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.002 local terms energy: -165.572248 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -51.155 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: 235 Temperature: 1.000000 Total energy: -579.518650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.518650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.684448 (E_RNA) where: Base-Base interactions energy: -415.458 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.005 local terms energy: -164.222234 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -584.464925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.464925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.714648 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.002 local terms energy: -161.077787 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -567.220543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.220543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.679061 (E_RNA) where: Base-Base interactions energy: -421.719 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.009 local terms energy: -145.951293 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -49.575 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: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -572.201945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.201945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.854092 (E_RNA) where: Base-Base interactions energy: -422.776 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.213 local terms energy: -149.865301 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -52.499 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: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -564.403936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.403936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.002517 (E_RNA) where: Base-Base interactions energy: -424.199 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.215 local terms energy: -140.588258 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -47.563 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: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -550.207257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.207257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.644782 (E_RNA) where: Base-Base interactions energy: -404.558 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.004 local terms energy: -146.082304 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -493.430455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.430455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.026112 (E_RNA) where: Base-Base interactions energy: -364.455 where: short stacking energy: -136.915 Base-Backbone interact. energy: -0.089 local terms energy: -129.482359 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -402.654593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.654593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.642300 (E_RNA) where: Base-Base interactions energy: -304.721 where: short stacking energy: -106.366 Base-Backbone interact. energy: -0.359 local terms energy: -114.563039 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 16.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -604.839224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.839224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.203537 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.002 local terms energy: -173.048546 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -51.570 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: 236 Temperature: 0.950000 Total energy: -597.272055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.272055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.544592 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.002 local terms energy: -165.865877 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -589.125400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.125400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.726397 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.001 local terms energy: -162.971572 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -579.247978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.247978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.475294 (E_RNA) where: Base-Base interactions energy: -420.160 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.002 local terms energy: -159.363824 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -582.685414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.685414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.927176 (E_RNA) where: Base-Base interactions energy: -425.982 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.614 local terms energy: -156.330890 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -49.468 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: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -567.288341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.288341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.618446 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.042 local terms energy: -144.069132 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -555.017420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.017420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.340465 (E_RNA) where: Base-Base interactions energy: -409.114 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.197 local terms energy: -146.029416 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -572.858874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.858874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.125532 (E_RNA) where: Base-Base interactions energy: -423.342 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.123 local terms energy: -149.660514 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -48.178 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: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -494.513969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.513969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.442390 (E_RNA) where: Base-Base interactions energy: -365.229 where: short stacking energy: -130.816 Base-Backbone interact. energy: -0.858 local terms energy: -129.355672 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -398.994012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.994012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.325227 (E_RNA) where: Base-Base interactions energy: -305.021 where: short stacking energy: -123.244 Base-Backbone interact. energy: -0.544 local terms energy: -106.759558 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 13.331 (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: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -602.810273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.810273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.974160 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -171.460 Base-Backbone interact. energy: -0.003 local terms energy: -172.958380 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -51.890 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: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -594.792809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.792809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.057543 (E_RNA) where: Base-Base interactions energy: -435.490 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.124 local terms energy: -159.443066 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -603.916526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.916526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.118278 (E_RNA) where: Base-Base interactions energy: -438.389 where: short stacking energy: -173.838 Base-Backbone interact. energy: -0.007 local terms energy: -165.935365 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -578.529832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.529832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.813649 (E_RNA) where: Base-Base interactions energy: -426.075 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.238 local terms energy: -152.500558 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -580.184126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.184126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.695902 (E_RNA) where: Base-Base interactions energy: -430.765 where: short stacking energy: -167.300 Base-Backbone interact. energy: -0.240 local terms energy: -149.690237 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -579.541821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.541821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.797042 (E_RNA) where: Base-Base interactions energy: -414.193 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.001 local terms energy: -165.603816 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -50.663 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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -558.571296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.571296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.335997 (E_RNA) where: Base-Base interactions energy: -410.358 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.005 local terms energy: -148.973331 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -552.623046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.623046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.293634 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.001 local terms energy: -150.682849 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -49.890 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: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -491.266127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.266127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.344641 (E_RNA) where: Base-Base interactions energy: -363.999 where: short stacking energy: -127.129 Base-Backbone interact. energy: 1.377 local terms energy: -129.722289 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -38.638 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: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -402.872628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.872628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.106320 (E_RNA) where: Base-Base interactions energy: -301.608 where: short stacking energy: -109.981 Base-Backbone interact. energy: -1.366 local terms energy: -112.307673 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 12.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -598.150347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.495694 (E_RNA) where: Base-Base interactions energy: -433.034 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.124 local terms energy: -165.337752 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -48.498 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: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -592.439844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.439844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.745477 (E_RNA) where: Base-Base interactions energy: -435.176 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.001 local terms energy: -157.569048 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -588.869246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.869246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.269405 (E_RNA) where: Base-Base interactions energy: -431.599 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.003 local terms energy: -157.667919 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -590.705653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.025863 (E_RNA) where: Base-Base interactions energy: -437.114 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.042 local terms energy: -155.437988 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -570.756585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.756585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.021619 (E_RNA) where: Base-Base interactions energy: -420.161 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.050 local terms energy: -150.810922 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -50.034 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: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -575.247660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.247660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.941547 (E_RNA) where: Base-Base interactions energy: -414.674 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.001 local terms energy: -161.265798 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -563.624007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.624007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.057852 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.431 local terms energy: -146.286091 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -555.703918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.703918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.830080 (E_RNA) where: Base-Base interactions energy: -405.156 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.413 local terms energy: -150.261902 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -497.251870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.251870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.619793 (E_RNA) where: Base-Base interactions energy: -366.616 where: short stacking energy: -133.110 Base-Backbone interact. energy: -0.977 local terms energy: -131.026200 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -38.798 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: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -398.227086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.227086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.071296 (E_RNA) where: Base-Base interactions energy: -304.738 where: short stacking energy: -114.287 Base-Backbone interact. energy: -1.172 local terms energy: -105.819423 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 9.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.657 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -604.666126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.666126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.963091 (E_RNA) where: Base-Base interactions energy: -443.495 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.001 local terms energy: -161.467594 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -598.651326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.651326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651326 (E_RNA) where: Base-Base interactions energy: -437.678 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.001 local terms energy: -160.972208 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -583.399884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.399884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.826008 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.123 local terms energy: -156.290453 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -587.151385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.151385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.854532 (E_RNA) where: Base-Base interactions energy: -423.035 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.580 local terms energy: -164.239220 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -571.217416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.217416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.451113 (E_RNA) where: Base-Base interactions energy: -427.055 where: short stacking energy: -160.896 Base-Backbone interact. energy: 0.468 local terms energy: -145.968474 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -562.302632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.302632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.992740 (E_RNA) where: Base-Base interactions energy: -415.416 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.786 local terms energy: -146.790758 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -566.655646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.655646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.506830 (E_RNA) where: Base-Base interactions energy: -408.500 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.025 local terms energy: -158.981392 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -51.809 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: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -553.940335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.940335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.999744 (E_RNA) where: Base-Base interactions energy: -409.774 where: short stacking energy: -151.505 Base-Backbone interact. energy: -0.006 local terms energy: -144.219489 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -44.434 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: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -503.153890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.153890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.982215 (E_RNA) where: Base-Base interactions energy: -370.445 where: short stacking energy: -143.816 Base-Backbone interact. energy: 1.810 local terms energy: -135.667797 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -423.594428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.594428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.730254 (E_RNA) where: Base-Base interactions energy: -310.375 where: short stacking energy: -112.991 Base-Backbone interact. energy: -1.081 local terms energy: -124.702878 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 11.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -599.806186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.806186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.163926 (E_RNA) where: Base-Base interactions energy: -437.973 where: short stacking energy: -172.937 Base-Backbone interact. energy: -0.122 local terms energy: -162.069407 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -601.586726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.586726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.880749 (E_RNA) where: Base-Base interactions energy: -445.281 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.001 local terms energy: -156.598731 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -581.976901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.976901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.378278 (E_RNA) where: Base-Base interactions energy: -426.227 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.412 local terms energy: -155.949920 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -573.817749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.817749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.078995 (E_RNA) where: Base-Base interactions energy: -415.168 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.404 local terms energy: -158.507278 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -572.043144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.043144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.425014 (E_RNA) where: Base-Base interactions energy: -422.399 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.157 local terms energy: -149.868565 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -47.656 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: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -571.121227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.121227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.244127 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.000 local terms energy: -139.786343 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -11.372 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -48.607 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: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -567.518359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.518359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.892349 (E_RNA) where: Base-Base interactions energy: -417.640 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.240 local terms energy: -150.011871 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -49.442 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: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -530.687126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.687126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.190402 (E_RNA) where: Base-Base interactions energy: -389.948 where: short stacking energy: -146.758 Base-Backbone interact. energy: -0.298 local terms energy: -140.943860 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -486.387811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.387811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.938332 (E_RNA) where: Base-Base interactions energy: -367.629 where: short stacking energy: -135.206 Base-Backbone interact. energy: -0.965 local terms energy: -121.344302 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -38.836 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: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -403.151500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.151500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.131132 (E_RNA) where: Base-Base interactions energy: -301.941 where: short stacking energy: -118.788 Base-Backbone interact. energy: -0.437 local terms energy: -112.872560 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 10.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -601.621749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.621749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.927087 (E_RNA) where: Base-Base interactions energy: -437.616 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.000 local terms energy: -164.310931 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -600.579994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.579994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.013893 (E_RNA) where: Base-Base interactions energy: -429.665 where: short stacking energy: -172.699 Base-Backbone interact. energy: -0.126 local terms energy: -171.223244 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -585.660802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.660802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.004218 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.001 local terms energy: -164.131160 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -589.710493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.710493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.145117 (E_RNA) where: Base-Base interactions energy: -435.160 where: short stacking energy: -171.467 Base-Backbone interact. energy: -0.004 local terms energy: -154.981099 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -48.988 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: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -586.309927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.309927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.740718 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.001 local terms energy: -156.203845 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -568.114969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.114969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.582229 (E_RNA) where: Base-Base interactions energy: -420.216 where: short stacking energy: -155.050 Base-Backbone interact. energy: 0.478 local terms energy: -148.844226 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -562.275158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.275158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.716003 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.001 local terms energy: -148.073524 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -562.235794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.235794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.488157 (E_RNA) where: Base-Base interactions energy: -414.924 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.280 local terms energy: -147.369110 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -505.053061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.053061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.231735 (E_RNA) where: Base-Base interactions energy: -377.741 where: short stacking energy: -146.127 Base-Backbone interact. energy: -0.528 local terms energy: -127.962130 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -401.464291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.464291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.924603 (E_RNA) where: Base-Base interactions energy: -291.997 where: short stacking energy: -112.236 Base-Backbone interact. energy: 2.259 local terms energy: -124.186183 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 12.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -606.620785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.620785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.039417 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.004 local terms energy: -172.681578 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.583 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: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -590.951449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.951449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.078268 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.001 local terms energy: -159.442978 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -47.471 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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -582.063457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.063457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.378676 (E_RNA) where: Base-Base interactions energy: -418.932 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.020 local terms energy: -163.426882 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.216 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: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -580.127828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.127828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.614540 (E_RNA) where: Base-Base interactions energy: -421.494 where: short stacking energy: -161.998 Base-Backbone interact. energy: -0.163 local terms energy: -158.956800 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -573.455593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.455593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.495687 (E_RNA) where: Base-Base interactions energy: -418.568 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.016 local terms energy: -155.168963 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -565.601489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.601489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.135668 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.001 local terms energy: -142.523568 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -555.458755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.458755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.088058 (E_RNA) where: Base-Base interactions energy: -410.813 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.002 local terms energy: -145.273146 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -547.713641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.713641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.298397 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.417 local terms energy: -135.294156 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -47.339 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: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -503.293742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.293742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.025290 (E_RNA) where: Base-Base interactions energy: -373.050 where: short stacking energy: -136.818 Base-Backbone interact. energy: -0.583 local terms energy: -133.392044 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -403.616098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.616098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.826097 (E_RNA) where: Base-Base interactions energy: -290.833 where: short stacking energy: -106.238 Base-Backbone interact. energy: -0.830 local terms energy: -118.780828 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -603.781707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.781707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.101878 (E_RNA) where: Base-Base interactions energy: -432.579 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.045 local terms energy: -171.477712 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.355 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: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -599.355534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.355534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.646531 (E_RNA) where: Base-Base interactions energy: -442.630 where: short stacking energy: -172.146 Base-Backbone interact. energy: -0.010 local terms energy: -157.006321 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -586.910184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.910184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.006323 (E_RNA) where: Base-Base interactions energy: -432.639 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.229 local terms energy: -154.138175 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -48.588 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: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -576.844291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.844291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.247573 (E_RNA) where: Base-Base interactions energy: -431.162 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.588 local terms energy: -145.497040 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -46.282 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: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -571.832086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.832086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.296402 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.001 local terms energy: -155.231399 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -560.729892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.729892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.274158 (E_RNA) where: Base-Base interactions energy: -415.184 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.001 local terms energy: -146.088892 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -49.231 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: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -574.976565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.976565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.228963 (E_RNA) where: Base-Base interactions energy: -417.631 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.239 local terms energy: -157.359053 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -515.651252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.651252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.799231 (E_RNA) where: Base-Base interactions energy: -366.705 where: short stacking energy: -137.810 Base-Backbone interact. energy: 2.033 local terms energy: -152.128105 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -544.477789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.477789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.877771 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.001 local terms energy: -135.664291 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -403.692650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.692650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.471824 (E_RNA) where: Base-Base interactions energy: -305.303 where: short stacking energy: -113.283 Base-Backbone interact. energy: 2.000 local terms energy: -112.168618 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 11.779 (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: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -593.376858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.376858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.591283 (E_RNA) where: Base-Base interactions energy: -430.543 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.014 local terms energy: -163.034502 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -586.499843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.499843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.824770 (E_RNA) where: Base-Base interactions energy: -427.639 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.001 local terms energy: -159.184964 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -588.213935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.213935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.723978 (E_RNA) where: Base-Base interactions energy: -429.903 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.042 local terms energy: -158.779355 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -581.925233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.925233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.141773 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.280 local terms energy: -154.126008 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -52.329 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: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -567.438951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.438951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.981205 (E_RNA) where: Base-Base interactions energy: -419.592 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.001 local terms energy: -148.388197 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -49.572 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: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -562.326680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.326680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.736913 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -167.899 Base-Backbone interact. energy: 0.955 local terms energy: -146.955503 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -525.055383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.055383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.595100 (E_RNA) where: Base-Base interactions energy: -388.003 where: short stacking energy: -146.634 Base-Backbone interact. energy: -0.389 local terms energy: -137.203440 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -545.902358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.902358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.136865 (E_RNA) where: Base-Base interactions energy: -394.715 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.006 local terms energy: -151.415776 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -48.142 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: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -552.330760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.330760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.678106 (E_RNA) where: Base-Base interactions energy: -416.185 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.368 local terms energy: -136.124830 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -400.419410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.419410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.212862 (E_RNA) where: Base-Base interactions energy: -304.951 where: short stacking energy: -115.643 Base-Backbone interact. energy: -0.997 local terms energy: -107.264654 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 12.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -603.937332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.937332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.065661 (E_RNA) where: Base-Base interactions energy: -439.642 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.204 local terms energy: -164.219728 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -48.763 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: 245 Temperature: 0.950000 Total energy: -598.276809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.276809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.516993 (E_RNA) where: Base-Base interactions energy: -439.670 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.127 local terms energy: -158.720653 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -578.880197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.880197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.104230 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.003 local terms energy: -145.191651 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -573.830063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.830063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.134911 (E_RNA) where: Base-Base interactions energy: -429.374 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.078 local terms energy: -144.683604 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -50.379 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: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -567.025400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.025400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.316527 (E_RNA) where: Base-Base interactions energy: -420.314 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.002 local terms energy: -147.257116 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -540.275595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.275595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.687972 (E_RNA) where: Base-Base interactions energy: -400.700 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.430 local terms energy: -140.388853 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -570.581015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.581015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.014742 (E_RNA) where: Base-Base interactions energy: -408.687 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.136 local terms energy: -162.191203 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -563.275795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.275795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.708568 (E_RNA) where: Base-Base interactions energy: -408.218 where: short stacking energy: -155.610 Base-Backbone interact. energy: -0.791 local terms energy: -154.700360 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -565.417570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.417570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.802233 (E_RNA) where: Base-Base interactions energy: -412.650 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.011 local terms energy: -153.141125 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -394.144642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.144642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.166846 (E_RNA) where: Base-Base interactions energy: -312.627 where: short stacking energy: -121.591 Base-Backbone interact. energy: 2.969 local terms energy: -94.507922 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -29.141 Dist. restrs. and SS energy: 10.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -600.871576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.871576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.994003 (E_RNA) where: Base-Base interactions energy: -433.412 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.416 local terms energy: -167.165900 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -49.943 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: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -591.405793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.405793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.666746 (E_RNA) where: Base-Base interactions energy: -434.975 where: short stacking energy: -172.615 Base-Backbone interact. energy: -0.000 local terms energy: -156.691679 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -50.843 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: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -594.398162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.398162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.426555 (E_RNA) where: Base-Base interactions energy: -431.452 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.006 local terms energy: -162.969444 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -582.115874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.115874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.846812 (E_RNA) where: Base-Base interactions energy: -420.046 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.001 local terms energy: -162.799031 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -48.551 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: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -572.817855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.817855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.111761 (E_RNA) where: Base-Base interactions energy: -418.119 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.002 local terms energy: -154.990809 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -48.070 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: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -533.521490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.521490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.837515 (E_RNA) where: Base-Base interactions energy: -401.827 where: short stacking energy: -146.815 Base-Backbone interact. energy: 0.126 local terms energy: -132.136563 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -40.906 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: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -565.597866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.597866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.066004 (E_RNA) where: Base-Base interactions energy: -420.024 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.001 local terms energy: -146.040539 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -48.823 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: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -553.235900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.235900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.629484 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.005 local terms energy: -136.400992 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -553.340744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.340744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.945536 (E_RNA) where: Base-Base interactions energy: -412.974 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.001 local terms energy: -140.970632 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -394.000973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.000973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.980199 (E_RNA) where: Base-Base interactions energy: -297.044 where: short stacking energy: -117.409 Base-Backbone interact. energy: -1.180 local terms energy: -106.255694 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: 7.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -595.735252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.735252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.961494 (E_RNA) where: Base-Base interactions energy: -433.145 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.014 local terms energy: -162.802939 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -48.918 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: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -589.612002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.612002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.826855 (E_RNA) where: Base-Base interactions energy: -431.644 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.042 local terms energy: -158.140907 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -47.597 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: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -589.916191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.916191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.094294 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.239 local terms energy: -163.225975 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.624 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: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -580.516194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.516194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.642445 (E_RNA) where: Base-Base interactions energy: -427.090 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.001 local terms energy: -153.551362 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -49.503 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: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -575.757628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.757628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.669363 (E_RNA) where: Base-Base interactions energy: -415.444 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.631 local terms energy: -160.700011 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -556.022795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.022795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.592394 (E_RNA) where: Base-Base interactions energy: -417.468 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.616 local terms energy: -140.303052 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -508.958054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.958054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.079613 (E_RNA) where: Base-Base interactions energy: -367.973 where: short stacking energy: -140.780 Base-Backbone interact. energy: -0.455 local terms energy: -142.651445 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 2.122 (S_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: 247 Temperature: 1.250000 Total energy: -565.182629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.182629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.531302 (E_RNA) where: Base-Base interactions energy: -420.927 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.041 local terms energy: -144.562433 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -49.674 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: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -554.126811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.126811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.257206 (E_RNA) where: Base-Base interactions energy: -407.526 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.004 local terms energy: -147.726653 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -405.223032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.223032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.696013 (E_RNA) where: Base-Base interactions energy: -305.833 where: short stacking energy: -110.962 Base-Backbone interact. energy: -1.001 local terms energy: -109.886312 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 8.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -605.035607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.035607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.102502 (E_RNA) where: Base-Base interactions energy: -440.326 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.003 local terms energy: -165.260989 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -589.530252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.530252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.852264 (E_RNA) where: Base-Base interactions energy: -427.535 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.000 local terms energy: -162.317030 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -51.604 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: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -585.279824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.279824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.681065 (E_RNA) where: Base-Base interactions energy: -432.435 where: short stacking energy: -172.293 Base-Backbone interact. energy: -0.014 local terms energy: -153.232789 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -582.332291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.332291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.667713 (E_RNA) where: Base-Base interactions energy: -425.344 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.001 local terms energy: -157.338804 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -576.337515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.337515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.312643 (E_RNA) where: Base-Base interactions energy: -417.186 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.002 local terms energy: -160.983752 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -563.628270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.628270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.056063 (E_RNA) where: Base-Base interactions energy: -424.029 where: short stacking energy: -163.881 Base-Backbone interact. energy: -0.311 local terms energy: -140.351772 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -564.015417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.015417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.253826 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -154.534 Base-Backbone interact. energy: -0.239 local terms energy: -151.937168 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.980 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: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -501.941674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.941674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.553434 (E_RNA) where: Base-Base interactions energy: -381.686 where: short stacking energy: -143.010 Base-Backbone interact. energy: 1.054 local terms energy: -121.921140 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -545.231448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.231448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.757891 (E_RNA) where: Base-Base interactions energy: -404.244 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.019 local terms energy: -141.494960 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -413.964026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.964026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.011509 (E_RNA) where: Base-Base interactions energy: -306.128 where: short stacking energy: -112.154 Base-Backbone interact. energy: -1.018 local terms energy: -116.987187 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 9.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -599.541481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.541481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.854640 (E_RNA) where: Base-Base interactions energy: -430.848 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.000 local terms energy: -169.006584 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -25.727 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: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -595.505557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.505557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.185634 (E_RNA) where: Base-Base interactions energy: -432.722 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.122 local terms energy: -163.346283 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -578.811253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.811253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.375381 (E_RNA) where: Base-Base interactions energy: -431.159 where: short stacking energy: -173.023 Base-Backbone interact. energy: 1.338 local terms energy: -149.554894 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -47.218 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: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -577.488274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.488274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.076428 (E_RNA) where: Base-Base interactions energy: -422.119 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.001 local terms energy: -155.956551 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -49.038 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: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -587.021000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.021000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.394693 (E_RNA) where: Base-Base interactions energy: -419.290 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.004 local terms energy: -168.920775 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -573.498059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.498059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.228110 (E_RNA) where: Base-Base interactions energy: -413.515 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.002 local terms energy: -160.711607 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -566.763652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.763652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.138986 (E_RNA) where: Base-Base interactions energy: -426.039 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.250 local terms energy: -140.850312 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -48.066 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: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -552.521732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.521732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.946652 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -157.903 Base-Backbone interact. energy: 1.595 local terms energy: -142.304066 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.785 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: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -483.958478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.958478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.444809 (E_RNA) where: Base-Base interactions energy: -377.742 where: short stacking energy: -143.190 Base-Backbone interact. energy: -0.307 local terms energy: -106.396621 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -397.757769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.757769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.452981 (E_RNA) where: Base-Base interactions energy: -309.850 where: short stacking energy: -118.394 Base-Backbone interact. energy: 4.737 local terms energy: -104.908084 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 10.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -609.023697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.023697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.174071 (E_RNA) where: Base-Base interactions energy: -436.571 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.000 local terms energy: -172.603071 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -51.427 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: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -598.612081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.612081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.324805 (E_RNA) where: Base-Base interactions energy: -431.162 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.002 local terms energy: -168.160336 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -584.308594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.308594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.476411 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.000 local terms energy: -163.133637 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -581.682002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.682002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.952170 (E_RNA) where: Base-Base interactions energy: -426.986 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.002 local terms energy: -154.964168 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -51.582 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: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -577.320319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.320319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937513 (E_RNA) where: Base-Base interactions energy: -414.018 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.014 local terms energy: -163.906041 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -564.764213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.764213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.078454 (E_RNA) where: Base-Base interactions energy: -417.951 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.000 local terms energy: -147.444080 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -560.600654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.600654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.890769 (E_RNA) where: Base-Base interactions energy: -411.862 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.772 local terms energy: -148.256348 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -48.918 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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -552.299806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.299806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.686393 (E_RNA) where: Base-Base interactions energy: -405.585 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.001 local terms energy: -147.100380 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -492.259443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.259443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.717072 (E_RNA) where: Base-Base interactions energy: -349.361 where: short stacking energy: -125.107 Base-Backbone interact. energy: 2.906 local terms energy: -146.262486 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -393.401230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.401230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.320618 (E_RNA) where: Base-Base interactions energy: -299.404 where: short stacking energy: -118.593 Base-Backbone interact. energy: 1.213 local terms energy: -107.102311 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: 9.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -600.411269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.411269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.470011 (E_RNA) where: Base-Base interactions energy: -442.589 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.001 local terms energy: -159.435204 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -593.372456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.372456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.667578 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.001 local terms energy: -157.457820 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.835 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: 251 Temperature: 1.000000 Total energy: -594.913758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.913758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.077418 (E_RNA) where: Base-Base interactions energy: -431.126 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.002 local terms energy: -163.950113 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -51.049 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: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -582.683057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.683057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.020912 (E_RNA) where: Base-Base interactions energy: -426.917 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.017 local terms energy: -156.087201 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -586.065956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.065956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.285260 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.006 local terms energy: -152.945571 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -569.750161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.750161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.154821 (E_RNA) where: Base-Base interactions energy: -411.991 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.171 local terms energy: -157.993284 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -554.221296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.221296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.668680 (E_RNA) where: Base-Base interactions energy: -413.274 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.002 local terms energy: -141.392001 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -47.358 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: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -565.320127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.320127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.913473 (E_RNA) where: Base-Base interactions energy: -416.245 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.002 local terms energy: -149.667193 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -51.747 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: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -490.819363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.819363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.498490 (E_RNA) where: Base-Base interactions energy: -364.006 where: short stacking energy: -134.043 Base-Backbone interact. energy: 2.594 local terms energy: -133.086152 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -410.276122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.276122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.409644 (E_RNA) where: Base-Base interactions energy: -291.616 where: short stacking energy: -100.759 Base-Backbone interact. energy: -3.354 local terms energy: -122.439303 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -604.385005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.385005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.482320 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.000 local terms energy: -168.258521 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -50.589 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: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -592.257451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.257451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.573345 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.239 local terms energy: -162.322634 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -582.499080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.499080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.865108 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.212 local terms energy: -157.369134 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -574.962538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.962538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.386314 (E_RNA) where: Base-Base interactions energy: -415.084 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.140 local terms energy: -160.162832 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -572.943464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.943464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.999278 (E_RNA) where: Base-Base interactions energy: -426.379 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.042 local terms energy: -146.578599 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -47.660 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: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -583.794953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.794953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.986963 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.010 local terms energy: -155.937419 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -561.244446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.244446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.721706 (E_RNA) where: Base-Base interactions energy: -411.778 where: short stacking energy: -156.338 Base-Backbone interact. energy: -0.003 local terms energy: -149.941066 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -47.066 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: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -563.380149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.380149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.085322 (E_RNA) where: Base-Base interactions energy: -420.368 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.004 local terms energy: -143.713847 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -475.724685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.724685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.530685 (E_RNA) where: Base-Base interactions energy: -355.346 where: short stacking energy: -128.527 Base-Backbone interact. energy: -1.017 local terms energy: -121.167290 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 1.806 (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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -405.418020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.418020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.565444 (E_RNA) where: Base-Base interactions energy: -290.785 where: short stacking energy: -110.921 Base-Backbone interact. energy: -1.795 local terms energy: -122.985434 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 10.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -607.055060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.055060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.127647 (E_RNA) where: Base-Base interactions energy: -443.343 where: short stacking energy: -174.509 Base-Backbone interact. energy: -0.005 local terms energy: -163.779543 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -50.500 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: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -600.967559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.967559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.230011 (E_RNA) where: Base-Base interactions energy: -438.190 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.001 local terms energy: -163.038491 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -590.260510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.260510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.751426 (E_RNA) where: Base-Base interactions energy: -426.642 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.578 local terms energy: -164.195763 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -581.731686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.731686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.840458 (E_RNA) where: Base-Base interactions energy: -428.449 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.003 local terms energy: -153.389419 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -565.540748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.540748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.972399 (E_RNA) where: Base-Base interactions energy: -418.013 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.001 local terms energy: -147.958127 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -48.346 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: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -565.304890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.304890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.842686 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.001 local terms energy: -139.866996 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -46.115 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: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -554.984346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.984346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.663575 (E_RNA) where: Base-Base interactions energy: -414.376 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.001 local terms energy: -141.286280 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -551.350056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.350056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.041636 (E_RNA) where: Base-Base interactions energy: -404.347 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.003 local terms energy: -147.691229 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -49.699 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: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -498.624649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.624649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.696511 (E_RNA) where: Base-Base interactions energy: -381.768 where: short stacking energy: -144.789 Base-Backbone interact. energy: 4.902 local terms energy: -122.830933 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -38.602 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: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -412.030259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.030259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.111306 (E_RNA) where: Base-Base interactions energy: -306.442 where: short stacking energy: -112.380 Base-Backbone interact. energy: 2.024 local terms energy: -117.562209 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 9.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -602.406460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.406460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.957518 (E_RNA) where: Base-Base interactions energy: -430.136 where: short stacking energy: -171.771 Base-Backbone interact. energy: -0.003 local terms energy: -172.818404 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -600.909841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.909841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.245886 (E_RNA) where: Base-Base interactions energy: -433.542 where: short stacking energy: -173.636 Base-Backbone interact. energy: -0.901 local terms energy: -166.802280 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -50.556 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: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -591.143469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.143469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.359764 (E_RNA) where: Base-Base interactions energy: -435.798 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.003 local terms energy: -155.740292 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -579.756883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.756883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.257252 (E_RNA) where: Base-Base interactions energy: -418.029 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.727 local terms energy: -161.501945 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -565.957906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.957906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.328477 (E_RNA) where: Base-Base interactions energy: -415.664 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.004 local terms energy: -150.660827 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -571.253251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.253251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.447583 (E_RNA) where: Base-Base interactions energy: -416.985 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.242 local terms energy: -154.220598 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -49.221 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: 254 Temperature: 1.200000 Total energy: -571.575249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.575249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.739535 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.002 local terms energy: -144.888121 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.499 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: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -560.947510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.947510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.407476 (E_RNA) where: Base-Base interactions energy: -420.227 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.003 local terms energy: -141.240995 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -490.677878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.677878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.536895 (E_RNA) where: Base-Base interactions energy: -373.589 where: short stacking energy: -141.920 Base-Backbone interact. energy: 4.635 local terms energy: -128.582243 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. 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: -401.076169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.076169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.116856 (E_RNA) where: Base-Base interactions energy: -293.452 where: short stacking energy: -108.882 Base-Backbone interact. energy: -1.574 local terms energy: -114.901204 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 8.041 (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: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -603.112218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.112218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.380077 (E_RNA) where: Base-Base interactions energy: -437.640 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.000 local terms energy: -165.739247 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -604.056987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.056987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.360546 (E_RNA) where: Base-Base interactions energy: -437.102 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.001 local terms energy: -167.258273 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -47.988 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: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -591.874000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.874000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.984459 (E_RNA) where: Base-Base interactions energy: -432.957 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.124 local terms energy: -158.903317 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -584.677512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.677512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.999290 (E_RNA) where: Base-Base interactions energy: -431.158 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.239 local terms energy: -153.602550 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -559.969160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.969160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.198779 (E_RNA) where: Base-Base interactions energy: -419.026 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.000 local terms energy: -141.172220 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -568.613885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.613885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.267638 (E_RNA) where: Base-Base interactions energy: -428.167 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.006 local terms energy: -141.094338 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -50.101 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: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -560.911208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.911208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.293277 (E_RNA) where: Base-Base interactions energy: -421.688 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.576 local terms energy: -139.029022 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -503.836883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.836883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.918367 (E_RNA) where: Base-Base interactions energy: -376.665 where: short stacking energy: -140.775 Base-Backbone interact. energy: 0.422 local terms energy: -130.675388 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -539.035685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.035685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.254417 (E_RNA) where: Base-Base interactions energy: -406.067 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.242 local terms energy: -132.946153 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -375.799856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.799856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.288097 (E_RNA) where: Base-Base interactions energy: -271.543 where: short stacking energy: -91.973 Base-Backbone interact. energy: 1.791 local terms energy: -123.074396 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: 16.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -595.423698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.423698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.984121 (E_RNA) where: Base-Base interactions energy: -437.977 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.165 local terms energy: -157.841778 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -593.944754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.944754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.434651 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.076 local terms energy: -161.799970 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -50.291 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: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -592.600119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.600119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.994111 (E_RNA) where: Base-Base interactions energy: -426.643 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.000 local terms energy: -166.351337 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -585.240362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.240362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.612659 (E_RNA) where: Base-Base interactions energy: -430.623 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.003 local terms energy: -154.986506 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -51.109 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: 256 Temperature: 1.100000 Total energy: -582.332135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.332135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.714468 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -165.179 Base-Backbone interact. energy: 1.186 local terms energy: -157.837560 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.882 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: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -558.238538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.238538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.130536 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.000 local terms energy: -140.470734 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -562.003426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.003426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.205888 (E_RNA) where: Base-Base interactions energy: -413.569 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.001 local terms energy: -148.635529 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -46.046 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: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -500.557154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.557154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.748453 (E_RNA) where: Base-Base interactions energy: -365.473 where: short stacking energy: -134.313 Base-Backbone interact. energy: -0.124 local terms energy: -138.151730 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -534.909736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.909736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.260302 (E_RNA) where: Base-Base interactions energy: -403.082 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.006 local terms energy: -132.172438 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -383.920784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.920784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.010727 (E_RNA) where: Base-Base interactions energy: -290.563 where: short stacking energy: -95.565 Base-Backbone interact. energy: -0.611 local terms energy: -101.009753 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -27.320 Dist. restrs. and SS energy: 8.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -596.359568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.359568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.667274 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.578 local terms energy: -160.407955 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -49.356 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: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -589.142453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.142453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.595766 (E_RNA) where: Base-Base interactions energy: -429.070 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.748 local terms energy: -161.070236 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -591.485875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.485875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.578965 (E_RNA) where: Base-Base interactions energy: -437.979 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.001 local terms energy: -154.688378 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -583.219468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.219468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.415828 (E_RNA) where: Base-Base interactions energy: -427.588 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.003 local terms energy: -155.824732 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -51.426 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: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -578.293921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.293921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.527548 (E_RNA) where: Base-Base interactions energy: -423.537 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.001 local terms energy: -154.990091 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -579.281413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.281413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.428354 (E_RNA) where: Base-Base interactions energy: -419.117 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.003 local terms energy: -160.307972 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -561.239120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.239120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.572038 (E_RNA) where: Base-Base interactions energy: -402.208 where: short stacking energy: -159.736 Base-Backbone interact. energy: -0.001 local terms energy: -159.447668 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -546.522776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.522776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.231929 (E_RNA) where: Base-Base interactions energy: -406.719 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.217 local terms energy: -140.296264 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -49.394 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: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -499.283136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.283136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.356162 (E_RNA) where: Base-Base interactions energy: -376.772 where: short stacking energy: -148.988 Base-Backbone interact. energy: 1.036 local terms energy: -127.619363 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 4.073 (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: 257 Temperature: 1.350000 Total energy: -381.170872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.170872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.558347 (E_RNA) where: Base-Base interactions energy: -273.789 where: short stacking energy: -108.577 Base-Backbone interact. energy: -2.931 local terms energy: -114.723382 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 9.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -595.723654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.723654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.969311 (E_RNA) where: Base-Base interactions energy: -426.599 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.158 local terms energy: -169.317053 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -598.482415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.482415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.783653 (E_RNA) where: Base-Base interactions energy: -438.125 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.004 local terms energy: -161.429562 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -592.173257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.173257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.623216 (E_RNA) where: Base-Base interactions energy: -432.802 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.638 local terms energy: -159.183240 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -581.864796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.864796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.937938 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.006 local terms energy: -152.023378 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -48.724 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: 258 Temperature: 1.100000 Total energy: -578.086389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.086389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.135860 (E_RNA) where: Base-Base interactions energy: -422.275 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.001 local terms energy: -155.860563 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -49.746 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: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -576.535589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.535589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.410633 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.001 local terms energy: -155.034950 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -559.647801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.647801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.061831 (E_RNA) where: Base-Base interactions energy: -406.817 where: short stacking energy: -151.221 Base-Backbone interact. energy: 0.207 local terms energy: -153.452095 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -547.258584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.258584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.531446 (E_RNA) where: Base-Base interactions energy: -408.631 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.001 local terms energy: -138.899560 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -49.748 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: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -492.029520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.029520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.434070 (E_RNA) where: Base-Base interactions energy: -365.607 where: short stacking energy: -136.029 Base-Backbone interact. energy: 1.628 local terms energy: -129.455529 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -38.558 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: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -368.399484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.399484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.289351 (E_RNA) where: Base-Base interactions energy: -272.418 where: short stacking energy: -99.863 Base-Backbone interact. energy: 0.230 local terms energy: -113.111061 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 16.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -592.950415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.950415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.064589 (E_RNA) where: Base-Base interactions energy: -434.367 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.001 local terms energy: -159.134820 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -591.455018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.455018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.660169 (E_RNA) where: Base-Base interactions energy: -432.498 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.002 local terms energy: -159.160657 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -48.832 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: 259 Temperature: 1.000000 Total energy: -588.140491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.140491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.385341 (E_RNA) where: Base-Base interactions energy: -431.355 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.138 local terms energy: -156.892407 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -589.873437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.873437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.350957 (E_RNA) where: Base-Base interactions energy: -434.121 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.001 local terms energy: -156.229107 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -578.006375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.006375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.247751 (E_RNA) where: Base-Base interactions energy: -423.082 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.290 local terms energy: -154.876055 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -567.592683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.592683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.062418 (E_RNA) where: Base-Base interactions energy: -417.022 where: short stacking energy: -159.647 Base-Backbone interact. energy: 0.014 local terms energy: -151.114257 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -563.618477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.618477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.062784 (E_RNA) where: Base-Base interactions energy: -412.443 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.008 local terms energy: -151.611212 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -536.705393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.705393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.722830 (E_RNA) where: Base-Base interactions energy: -409.695 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.043 local terms energy: -129.232878 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -480.067578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.067578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.255849 (E_RNA) where: Base-Base interactions energy: -351.842 where: short stacking energy: -137.202 Base-Backbone interact. energy: -0.672 local terms energy: -130.742672 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -403.365591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.365591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.337343 (E_RNA) where: Base-Base interactions energy: -295.883 where: short stacking energy: -100.837 Base-Backbone interact. energy: 0.054 local terms energy: -117.005910 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -590.864996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.864996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.120155 (E_RNA) where: Base-Base interactions energy: -433.129 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.330 local terms energy: -158.140976 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -596.572038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.572038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.694129 (E_RNA) where: Base-Base interactions energy: -431.002 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.002 local terms energy: -165.690843 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -586.556712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.556712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.701337 (E_RNA) where: Base-Base interactions energy: -430.421 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.002 local terms energy: -156.278126 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.079 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: 260 Temperature: 1.050000 Total energy: -580.091507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.091507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.719816 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.006 local terms energy: -154.701408 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -570.138578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.138578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.254814 (E_RNA) where: Base-Base interactions energy: -417.279 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.413 local terms energy: -152.562450 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -570.512468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.512468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.846089 (E_RNA) where: Base-Base interactions energy: -421.842 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.000 local terms energy: -149.003831 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -50.375 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: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -544.957195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.957195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.363029 (E_RNA) where: Base-Base interactions energy: -407.098 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.003 local terms energy: -138.795506 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -557.346217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.346217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.760468 (E_RNA) where: Base-Base interactions energy: -411.828 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.243 local terms energy: -146.198770 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -479.400743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.400743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.631406 (E_RNA) where: Base-Base interactions energy: -369.263 where: short stacking energy: -139.623 Base-Backbone interact. energy: -0.238 local terms energy: -111.130394 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 1.231 (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: 260 Temperature: 1.350000 Total energy: -385.505655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.505655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.814694 (E_RNA) where: Base-Base interactions energy: -293.617 where: short stacking energy: -105.711 Base-Backbone interact. energy: -1.243 local terms energy: -103.689913 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 11.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -589.270038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.270038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.502325 (E_RNA) where: Base-Base interactions energy: -431.442 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.315 local terms energy: -157.745592 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -592.014725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.014725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.408927 (E_RNA) where: Base-Base interactions energy: -435.416 where: short stacking energy: -172.113 Base-Backbone interact. energy: -0.001 local terms energy: -156.991373 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -48.836 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: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -591.722780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.722780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.967547 (E_RNA) where: Base-Base interactions energy: -429.521 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.000 local terms energy: -163.411827 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -581.761578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.761578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.016935 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.007 local terms energy: -157.577294 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -578.209904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.209904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.807432 (E_RNA) where: Base-Base interactions energy: -419.197 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.122 local terms energy: -159.488478 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -577.646016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.646016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.242853 (E_RNA) where: Base-Base interactions energy: -426.900 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.000 local terms energy: -151.341987 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.412 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: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -555.817516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.817516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.452342 (E_RNA) where: Base-Base interactions energy: -417.806 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.045 local terms energy: -138.601534 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -546.403255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.403255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.443861 (E_RNA) where: Base-Base interactions energy: -410.299 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.001 local terms energy: -138.845686 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -482.885265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.885265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.191029 (E_RNA) where: Base-Base interactions energy: -347.786 where: short stacking energy: -130.250 Base-Backbone interact. energy: 0.277 local terms energy: -139.681190 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 4.306 (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: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -408.496000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.496000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.370782 (E_RNA) where: Base-Base interactions energy: -311.868 where: short stacking energy: -111.637 Base-Backbone interact. energy: 0.696 local terms energy: -112.198963 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 14.875 (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: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -599.744353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.744353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.967981 (E_RNA) where: Base-Base interactions energy: -429.905 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.005 local terms energy: -170.058268 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -49.872 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: 262 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: -594.168481 (E_RNA) where: Base-Base interactions energy: -436.197 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.000 local terms energy: -157.970783 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -593.388181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.388181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.535377 (E_RNA) where: Base-Base interactions energy: -431.754 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.000 local terms energy: -161.781088 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -50.031 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: 262 Temperature: 1.050000 Total energy: -586.375542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.375542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.945219 (E_RNA) where: Base-Base interactions energy: -425.466 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.000 local terms energy: -161.478489 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -571.479360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.479360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.694698 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.012 local terms energy: -150.959502 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.622 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: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -560.949518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.949518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.390161 (E_RNA) where: Base-Base interactions energy: -413.397 where: short stacking energy: -155.341 Base-Backbone interact. energy: -0.000 local terms energy: -147.992883 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -47.533 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: 262 Temperature: 1.200000 Total energy: -574.027942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.027942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.100663 (E_RNA) where: Base-Base interactions energy: -424.024 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.176 local terms energy: -150.058796 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -559.046862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.046862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.635636 (E_RNA) where: Base-Base interactions energy: -413.507 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.007 local terms energy: -146.121931 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -50.741 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: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -490.403216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.403216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.025619 (E_RNA) where: Base-Base interactions energy: -360.142 where: short stacking energy: -141.473 Base-Backbone interact. energy: 1.186 local terms energy: -133.069731 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -399.180701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.180701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.270745 (E_RNA) where: Base-Base interactions energy: -285.765 where: short stacking energy: -111.841 Base-Backbone interact. energy: -0.546 local terms energy: -123.960061 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 11.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -596.167223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.167223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.225867 (E_RNA) where: Base-Base interactions energy: -438.618 where: short stacking energy: -172.518 Base-Backbone interact. energy: -0.489 local terms energy: -157.118117 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -47.727 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: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -597.678144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.678144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.942437 (E_RNA) where: Base-Base interactions energy: -436.898 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.001 local terms energy: -161.043827 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -601.162152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.162152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.320096 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -171.967 Base-Backbone interact. energy: -0.001 local terms energy: -162.846723 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -580.936271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.936271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176413 (E_RNA) where: Base-Base interactions energy: -419.648 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.291 local terms energy: -161.718117 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -579.060899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.060899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.230865 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.008 local terms energy: -150.253922 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.738 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: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -559.965122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.965122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.090829 (E_RNA) where: Base-Base interactions energy: -410.143 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.042 local terms energy: -150.381128 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -564.781571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.781571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.138766 (E_RNA) where: Base-Base interactions energy: -422.133 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.164 local terms energy: -142.842240 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -551.634227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.634227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.251073 (E_RNA) where: Base-Base interactions energy: -395.653 where: short stacking energy: -147.048 Base-Backbone interact. energy: -0.002 local terms energy: -157.596027 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -487.217610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.217610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.741616 (E_RNA) where: Base-Base interactions energy: -363.645 where: short stacking energy: -134.680 Base-Backbone interact. energy: 0.536 local terms energy: -125.632678 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -382.575610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.575610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.306774 (E_RNA) where: Base-Base interactions energy: -278.791 where: short stacking energy: -104.598 Base-Backbone interact. energy: -0.033 local terms energy: -117.482274 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 13.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -600.512148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.512148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.785905 (E_RNA) where: Base-Base interactions energy: -442.140 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.004 local terms energy: -158.751085 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -605.464461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.464461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.654199 (E_RNA) where: Base-Base interactions energy: -434.893 where: short stacking energy: -171.568 Base-Backbone interact. energy: -0.002 local terms energy: -170.759130 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -51.508 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: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -589.997738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.997738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.271756 (E_RNA) where: Base-Base interactions energy: -432.684 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.156 local terms energy: -157.431416 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -585.925808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.925808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.195340 (E_RNA) where: Base-Base interactions energy: -431.187 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.002 local terms energy: -155.964665 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -576.256901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.256901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.790289 (E_RNA) where: Base-Base interactions energy: -424.466 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.001 local terms energy: -152.584423 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -578.920214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.920214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.267708 (E_RNA) where: Base-Base interactions energy: -423.695 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.001 local terms energy: -155.571627 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.828 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: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -564.795578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.795578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.182225 (E_RNA) where: Base-Base interactions energy: -413.747 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.001 local terms energy: -151.434549 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -562.980189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.980189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.180094 (E_RNA) where: Base-Base interactions energy: -414.425 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.001 local terms energy: -148.753983 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -471.939527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.939527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.165947 (E_RNA) where: Base-Base interactions energy: -351.391 where: short stacking energy: -135.116 Base-Backbone interact. energy: 1.139 local terms energy: -123.914111 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -381.209542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.209542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.823798 (E_RNA) where: Base-Base interactions energy: -279.506 where: short stacking energy: -103.629 Base-Backbone interact. energy: -0.630 local terms energy: -106.687994 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 5.614 (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: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -600.749034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.749034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.036014 (E_RNA) where: Base-Base interactions energy: -444.147 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.002 local terms energy: -156.887635 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -593.594397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.594397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714740 (E_RNA) where: Base-Base interactions energy: -427.962 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.722 local terms energy: -165.030350 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -51.897 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: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -586.797915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.797915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.116094 (E_RNA) where: Base-Base interactions energy: -433.261 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.007 local terms energy: -153.847535 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -579.703563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.703563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.445051 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.574 local terms energy: -161.707843 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -49.423 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: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -582.233932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.233932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.446476 (E_RNA) where: Base-Base interactions energy: -440.007 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.006 local terms energy: -142.433169 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -49.934 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: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -560.654767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.654767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.239996 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.000 local terms energy: -146.073217 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -558.901464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.901464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.768081 (E_RNA) where: Base-Base interactions energy: -415.557 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.002 local terms energy: -144.209556 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -48.077 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: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -559.798299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.798299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.107407 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.014 local terms energy: -144.660112 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -465.012328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.012328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.790060 (E_RNA) where: Base-Base interactions energy: -355.969 where: short stacking energy: -136.701 Base-Backbone interact. energy: 3.442 local terms energy: -115.263384 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -34.010 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: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -363.182958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.182958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.139596 (E_RNA) where: Base-Base interactions energy: -271.185 where: short stacking energy: -108.704 Base-Backbone interact. energy: -0.311 local terms energy: -106.643296 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 14.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -598.889873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.889873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.448000 (E_RNA) where: Base-Base interactions energy: -440.562 where: short stacking energy: -171.893 Base-Backbone interact. energy: -0.002 local terms energy: -158.883693 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.759 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: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -606.961158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.961158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.341298 (E_RNA) where: Base-Base interactions energy: -433.934 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.001 local terms energy: -173.406277 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -50.239 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: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -587.463175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.463175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.885782 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.001 local terms energy: -165.465693 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -576.947788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.947788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.449422 (E_RNA) where: Base-Base interactions energy: -419.835 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.239 local terms energy: -158.126442 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -575.769052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.769052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.992110 (E_RNA) where: Base-Base interactions energy: -419.063 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.000 local terms energy: -156.928731 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -565.032794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.032794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.199161 (E_RNA) where: Base-Base interactions energy: -411.556 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.000 local terms energy: -153.642960 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -564.640397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.640397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.804134 (E_RNA) where: Base-Base interactions energy: -418.623 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.123 local terms energy: -146.058217 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -48.069 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: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -558.335852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.335852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.858717 (E_RNA) where: Base-Base interactions energy: -413.252 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.001 local terms energy: -145.605240 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -486.007736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.007736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.649214 (E_RNA) where: Base-Base interactions energy: -363.600 where: short stacking energy: -136.924 Base-Backbone interact. energy: 0.825 local terms energy: -125.873975 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. 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: -382.501803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.501803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.312963 (E_RNA) where: Base-Base interactions energy: -287.873 where: short stacking energy: -101.902 Base-Backbone interact. energy: -0.459 local terms energy: -107.669102 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 12.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -600.412871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.412871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.783243 (E_RNA) where: Base-Base interactions energy: -438.195 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.334 local terms energy: -162.254795 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -49.675 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: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -591.082853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.082853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.145151 (E_RNA) where: Base-Base interactions energy: -429.398 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.005 local terms energy: -161.747916 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -588.134171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.134171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.318376 (E_RNA) where: Base-Base interactions energy: -425.736 where: short stacking energy: -161.847 Base-Backbone interact. energy: 2.160 local terms energy: -164.742345 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -580.611056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.611056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.147795 (E_RNA) where: Base-Base interactions energy: -425.382 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.041 local terms energy: -155.724245 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -572.643768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.643768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.099142 (E_RNA) where: Base-Base interactions energy: -410.682 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.001 local terms energy: -163.095091 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -564.817874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.817874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.509546 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.066 local terms energy: -142.027996 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -49.197 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: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -560.497666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.497666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846558 (E_RNA) where: Base-Base interactions energy: -414.560 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.002 local terms energy: -146.284301 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.175 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: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -556.851498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.851498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.604379 (E_RNA) where: Base-Base interactions energy: -403.885 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.000 local terms energy: -153.719042 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -472.047063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.047063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.737810 (E_RNA) where: Base-Base interactions energy: -353.139 where: short stacking energy: -139.267 Base-Backbone interact. energy: 3.758 local terms energy: -127.357484 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -39.146 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: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -398.215056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.215056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.710028 (E_RNA) where: Base-Base interactions energy: -292.084 where: short stacking energy: -115.065 Base-Backbone interact. energy: -0.491 local terms energy: -114.135377 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -30.249 Dist. restrs. and SS energy: 8.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -602.787178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.787178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.081091 (E_RNA) where: Base-Base interactions energy: -436.119 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.001 local terms energy: -166.961318 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -50.381 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: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -603.877518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.877518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.195079 (E_RNA) where: Base-Base interactions energy: -443.962 where: short stacking energy: -171.842 Base-Backbone interact. energy: -0.217 local terms energy: -160.015833 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.912 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: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -579.246248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.246248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.714352 (E_RNA) where: Base-Base interactions energy: -428.203 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.001 local terms energy: -151.509818 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -49.296 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: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -583.734223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.734223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.160730 (E_RNA) where: Base-Base interactions energy: -427.699 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.012 local terms energy: -156.449222 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -48.237 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: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -580.404367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.404367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.720531 (E_RNA) where: Base-Base interactions energy: -422.179 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.129 local terms energy: -158.412464 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -50.085 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: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -565.559473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.559473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.894988 (E_RNA) where: Base-Base interactions energy: -408.981 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.040 local terms energy: -158.031593 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.336 (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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -557.350582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.350582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.766428 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.043 local terms energy: -147.462310 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -47.321 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -552.455980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.455980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.169698 (E_RNA) where: Base-Base interactions energy: -408.775 where: short stacking energy: -155.270 Base-Backbone interact. energy: -0.005 local terms energy: -144.389500 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -472.441083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.441083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.199896 (E_RNA) where: Base-Base interactions energy: -356.478 where: short stacking energy: -135.736 Base-Backbone interact. energy: -0.103 local terms energy: -118.618829 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -405.499066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.499066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.022351 (E_RNA) where: Base-Base interactions energy: -321.457 where: short stacking energy: -120.221 Base-Backbone interact. energy: 5.716 local terms energy: -99.507208 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: 9.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -603.835302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.835302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.723266 (E_RNA) where: Base-Base interactions energy: -436.642 where: short stacking energy: -168.160 Base-Backbone interact. energy: 0.065 local terms energy: -168.145886 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -599.631818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.631818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.943408 (E_RNA) where: Base-Base interactions energy: -440.013 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.000 local terms energy: -159.929907 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -52.502 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -583.503098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.503098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.579032 (E_RNA) where: Base-Base interactions energy: -428.764 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.041 local terms energy: -154.773536 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -47.604 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: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -575.665664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.665664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.295575 (E_RNA) where: Base-Base interactions energy: -420.308 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.003 local terms energy: -155.984990 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -50.871 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: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -569.549095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.549095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.116431 (E_RNA) where: Base-Base interactions energy: -412.251 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.280 local terms energy: -157.585355 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -572.598181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.598181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.086087 (E_RNA) where: Base-Base interactions energy: -420.853 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.001 local terms energy: -152.232154 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -47.371 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: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -555.875354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.875354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.490409 (E_RNA) where: Base-Base interactions energy: -414.965 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.006 local terms energy: -143.422808 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -559.501162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.501162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.582583 (E_RNA) where: Base-Base interactions energy: -408.772 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.008 local terms energy: -151.801719 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -479.404452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.404452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.339576 (E_RNA) where: Base-Base interactions energy: -364.871 where: short stacking energy: -133.482 Base-Backbone interact. energy: -0.031 local terms energy: -116.437258 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -456.289972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.289972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.628274 (E_RNA) where: Base-Base interactions energy: -333.574 where: short stacking energy: -117.298 Base-Backbone interact. energy: 0.320 local terms energy: -131.974772 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -613.843413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.843413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.994053 (E_RNA) where: Base-Base interactions energy: -442.302 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.277 local terms energy: -171.414261 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -50.845 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: 270 Temperature: 0.950000 Total energy: -593.027557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.027557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395567 (E_RNA) where: Base-Base interactions energy: -436.699 where: short stacking energy: -174.162 Base-Backbone interact. energy: -0.002 local terms energy: -156.694318 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -49.917 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: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -589.497726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.497726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.920401 (E_RNA) where: Base-Base interactions energy: -436.147 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.002 local terms energy: -153.770749 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -583.997221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.997221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.318316 (E_RNA) where: Base-Base interactions energy: -433.218 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.217 local terms energy: -150.883187 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -569.995959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.995959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.333967 (E_RNA) where: Base-Base interactions energy: -422.172 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.042 local terms energy: -148.120473 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -47.231 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: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -566.219460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.219460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.566403 (E_RNA) where: Base-Base interactions energy: -421.232 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.001 local terms energy: -145.333374 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -46.669 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: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -557.872104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.872104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.418904 (E_RNA) where: Base-Base interactions energy: -424.860 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.010 local terms energy: -133.549835 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -49.949 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: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -558.314625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.314625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.514200 (E_RNA) where: Base-Base interactions energy: -418.432 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.159 local terms energy: -139.922944 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -480.257070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.257070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.878870 (E_RNA) where: Base-Base interactions energy: -342.977 where: short stacking energy: -127.120 Base-Backbone interact. energy: -0.167 local terms energy: -140.735244 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -445.824921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.824921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.250261 (E_RNA) where: Base-Base interactions energy: -332.177 where: short stacking energy: -130.123 Base-Backbone interact. energy: -0.840 local terms energy: -125.678674 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 12.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -604.675953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.675953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.930491 (E_RNA) where: Base-Base interactions energy: -439.336 where: short stacking energy: -174.710 Base-Backbone interact. energy: -0.001 local terms energy: -165.594260 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -51.171 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: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -596.337954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.337954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528933 (E_RNA) where: Base-Base interactions energy: -431.869 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.002 local terms energy: -164.657274 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -51.931 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: 271 Temperature: 1.000000 Total energy: -587.316262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.316262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.565864 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.021 local terms energy: -157.732063 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -584.829237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.829237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.960635 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.004 local terms energy: -161.776606 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -52.236 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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -574.588514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.588514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.840329 (E_RNA) where: Base-Base interactions energy: -424.367 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.368 local terms energy: -150.105246 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -580.205377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.205377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.419123 (E_RNA) where: Base-Base interactions energy: -431.461 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.042 local terms energy: -149.690065 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -558.598534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.598534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.829778 (E_RNA) where: Base-Base interactions energy: -418.812 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.045 local terms energy: -140.063637 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -550.769464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.769464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.536503 (E_RNA) where: Base-Base interactions energy: -405.027 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.010 local terms energy: -146.500132 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -50.078 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: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -469.697696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.697696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.603415 (E_RNA) where: Base-Base interactions energy: -357.592 where: short stacking energy: -132.780 Base-Backbone interact. energy: 3.798 local terms energy: -116.810230 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -438.519155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.519155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.434151 (E_RNA) where: Base-Base interactions energy: -328.947 where: short stacking energy: -133.470 Base-Backbone interact. energy: -0.338 local terms energy: -121.149334 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 11.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -602.782769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.782769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.025228 (E_RNA) where: Base-Base interactions energy: -437.800 where: short stacking energy: -173.497 Base-Backbone interact. energy: -0.001 local terms energy: -165.223684 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -47.719 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -586.277773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.277773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.424481 (E_RNA) where: Base-Base interactions energy: -432.510 where: short stacking energy: -169.020 Base-Backbone interact. energy: -0.004 local terms energy: -154.252007 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -594.012924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.012924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.133490 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -174.041 Base-Backbone interact. energy: -0.003 local terms energy: -158.779646 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -47.593 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: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -575.009181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.009181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.476677 (E_RNA) where: Base-Base interactions energy: -421.717 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.003 local terms energy: -153.757477 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -578.833888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.833888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.079470 (E_RNA) where: Base-Base interactions energy: -420.523 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.335 local terms energy: -158.221194 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -571.322169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.322169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.948269 (E_RNA) where: Base-Base interactions energy: -423.795 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.003 local terms energy: -148.151037 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -49.352 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: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -556.411244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.411244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.854939 (E_RNA) where: Base-Base interactions energy: -412.383 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.575 local terms energy: -143.896805 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -550.898585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.898585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.394438 (E_RNA) where: Base-Base interactions energy: -411.225 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.001 local terms energy: -140.873959 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -480.384211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.384211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.615339 (E_RNA) where: Base-Base interactions energy: -345.423 where: short stacking energy: -125.145 Base-Backbone interact. energy: -0.069 local terms energy: -138.123597 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -36.543 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: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -448.517383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.517383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.579386 (E_RNA) where: Base-Base interactions energy: -335.231 where: short stacking energy: -133.771 Base-Backbone interact. energy: 0.938 local terms energy: -118.286764 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -600.410400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.410400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.603370 (E_RNA) where: Base-Base interactions energy: -431.154 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.003 local terms energy: -169.446575 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -589.981865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.981865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.478315 (E_RNA) where: Base-Base interactions energy: -432.548 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.001 local terms energy: -157.929187 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -587.860144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.860144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.244623 (E_RNA) where: Base-Base interactions energy: -427.498 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.038 local terms energy: -160.707865 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -50.582 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: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -582.441927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.441927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.595953 (E_RNA) where: Base-Base interactions energy: -429.191 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.075 local terms energy: -154.427755 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -571.799781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.799781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.033966 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.477 local terms energy: -148.130436 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -48.471 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: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -573.386303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.386303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.046721 (E_RNA) where: Base-Base interactions energy: -409.694 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.575 local terms energy: -163.777190 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -52.823 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -558.042076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.042076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.445930 (E_RNA) where: Base-Base interactions energy: -416.635 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.002 local terms energy: -141.809294 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -49.053 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: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -542.351155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.351155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.255620 (E_RNA) where: Base-Base interactions energy: -404.960 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.011 local terms energy: -139.284946 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -47.360 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: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -489.429212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.429212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.993311 (E_RNA) where: Base-Base interactions energy: -372.131 where: short stacking energy: -144.889 Base-Backbone interact. energy: -0.243 local terms energy: -120.504973 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -454.206089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.206089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.683348 (E_RNA) where: Base-Base interactions energy: -336.646 where: short stacking energy: -121.836 Base-Backbone interact. energy: 0.289 local terms energy: -121.829795 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -597.836726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.836726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.192192 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.001 local terms energy: -161.922575 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -49.463 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: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -601.931961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.931961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.234635 (E_RNA) where: Base-Base interactions energy: -438.231 where: short stacking energy: -172.715 Base-Backbone interact. energy: -0.123 local terms energy: -163.881181 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -50.682 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: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -591.399503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.399503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.570587 (E_RNA) where: Base-Base interactions energy: -428.154 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.020 local terms energy: -163.396612 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -581.088876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.088876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.658220 (E_RNA) where: Base-Base interactions energy: -430.683 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.015 local terms energy: -151.429273 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -571.384851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.384851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.082575 (E_RNA) where: Base-Base interactions energy: -424.745 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.039 local terms energy: -147.298039 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -49.024 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: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -577.591903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.591903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.909771 (E_RNA) where: Base-Base interactions energy: -424.172 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.124 local terms energy: -153.613720 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -49.563 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: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -553.661483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.661483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.129579 (E_RNA) where: Base-Base interactions energy: -404.606 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.928 local terms energy: -148.595297 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -47.317 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: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -554.760163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.760163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.966080 (E_RNA) where: Base-Base interactions energy: -406.669 where: short stacking energy: -151.709 Base-Backbone interact. energy: -0.015 local terms energy: -149.217599 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -495.739601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.739601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.058601 (E_RNA) where: Base-Base interactions energy: -358.681 where: short stacking energy: -139.270 Base-Backbone interact. energy: -0.545 local terms energy: -140.832385 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -465.985666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.985666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.952666 (E_RNA) where: Base-Base interactions energy: -349.234 where: short stacking energy: -130.480 Base-Backbone interact. energy: 3.894 local terms energy: -124.456411 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -597.700829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.700829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.118995 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.122 local terms energy: -158.996729 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -591.969760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.969760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.209316 (E_RNA) where: Base-Base interactions energy: -426.703 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.007 local terms energy: -165.498614 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -599.121861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.121861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.540591 (E_RNA) where: Base-Base interactions energy: -431.917 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.476 local terms energy: -167.147388 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -579.628376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.628376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.797594 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.002 local terms energy: -157.117980 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -571.295705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.295705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.865866 (E_RNA) where: Base-Base interactions energy: -421.487 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.002 local terms energy: -150.376886 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -569.656334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.656334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.131214 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.001 local terms energy: -145.797728 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -581.461888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.461888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.663710 (E_RNA) where: Base-Base interactions energy: -438.152 where: short stacking energy: -171.309 Base-Backbone interact. energy: -0.006 local terms energy: -143.505512 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -50.791 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: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -551.773932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.773932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.120631 (E_RNA) where: Base-Base interactions energy: -416.566 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.001 local terms energy: -135.658525 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -502.441507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.441507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.110449 (E_RNA) where: Base-Base interactions energy: -383.991 where: short stacking energy: -142.679 Base-Backbone interact. energy: 0.700 local terms energy: -122.241892 where: bonds (distance) C4'-P energy: -5.248 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -461.720482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.720482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.942218 (E_RNA) where: Base-Base interactions energy: -352.083 where: short stacking energy: -137.833 Base-Backbone interact. energy: 0.084 local terms energy: -113.166495 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -606.787358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.787358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.979511 (E_RNA) where: Base-Base interactions energy: -441.669 where: short stacking energy: -174.192 Base-Backbone interact. energy: -0.001 local terms energy: -165.309596 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -50.912 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: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -587.541185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.541185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.155163 (E_RNA) where: Base-Base interactions energy: -430.808 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.010 local terms energy: -157.337506 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -49.969 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: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -595.585857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.585857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.033341 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.002 local terms energy: -165.664770 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -584.241301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.241301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.565055 (E_RNA) where: Base-Base interactions energy: -429.558 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.002 local terms energy: -155.004621 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -568.517755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.517755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.153699 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.570 local terms energy: -146.208420 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.297 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: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -572.143022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.143022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.193093 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.001 local terms energy: -148.035493 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -49.077 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: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -561.913874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.913874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.060452 (E_RNA) where: Base-Base interactions energy: -412.232 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.246 local terms energy: -149.597451 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -570.532897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.532897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.141868 (E_RNA) where: Base-Base interactions energy: -417.746 where: short stacking energy: -163.515 Base-Backbone interact. energy: -1.363 local terms energy: -152.033272 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.544 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: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -550.549656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.549656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.355979 (E_RNA) where: Base-Base interactions energy: -405.574 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.005 local terms energy: -145.776181 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -49.889 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: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -462.667396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.667396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.084082 (E_RNA) where: Base-Base interactions energy: -339.917 where: short stacking energy: -127.884 Base-Backbone interact. energy: 1.328 local terms energy: -127.232166 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -605.836659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.836659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.102692 (E_RNA) where: Base-Base interactions energy: -441.554 where: short stacking energy: -172.444 Base-Backbone interact. energy: -0.011 local terms energy: -164.537024 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -51.505 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: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -600.929394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.929394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.066960 (E_RNA) where: Base-Base interactions energy: -435.639 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.001 local terms energy: -165.426448 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -590.033353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.033353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.376728 (E_RNA) where: Base-Base interactions energy: -426.201 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.279 local terms energy: -163.896057 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -578.268343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.268343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.433151 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.036 local terms energy: -159.074452 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -51.405 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: 277 Temperature: 1.100000 Total energy: -574.025099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.025099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.134602 (E_RNA) where: Base-Base interactions energy: -431.909 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.001 local terms energy: -142.224788 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -574.966190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.966190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.260141 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.002 local terms energy: -158.841000 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -569.571133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.571133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.986817 (E_RNA) where: Base-Base interactions energy: -413.730 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.000 local terms energy: -156.256199 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -549.396555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.396555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.648076 (E_RNA) where: Base-Base interactions energy: -415.043 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.001 local terms energy: -135.527334 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -540.314745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.314745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.631324 (E_RNA) where: Base-Base interactions energy: -397.774 where: short stacking energy: -146.155 Base-Backbone interact. energy: -0.578 local terms energy: -142.279344 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -45.538 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: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -472.660477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.660477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.318575 (E_RNA) where: Base-Base interactions energy: -346.460 where: short stacking energy: -130.153 Base-Backbone interact. energy: 0.251 local terms energy: -130.492924 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -613.363290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.363290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.592951 (E_RNA) where: Base-Base interactions energy: -445.544 where: short stacking energy: -175.161 Base-Backbone interact. energy: -0.239 local terms energy: -168.739541 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -600.564159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.564159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.824369 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.000 local terms energy: -165.404019 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -590.708881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.708881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.939945 (E_RNA) where: Base-Base interactions energy: -435.089 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.157 local terms energy: -155.693209 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -579.209505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.209505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.276170 (E_RNA) where: Base-Base interactions energy: -431.936 where: short stacking energy: -166.510 Base-Backbone interact. energy: 0.097 local terms energy: -147.437226 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -47.698 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: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -579.196658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.196658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.496561 (E_RNA) where: Base-Base interactions energy: -427.358 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.107 local terms energy: -153.336023 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -572.538011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.538011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.651177 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.000 local terms energy: -148.788708 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -567.577869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.577869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.178866 (E_RNA) where: Base-Base interactions energy: -412.067 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.014 local terms energy: -156.097878 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -51.730 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: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -560.388269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.388269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.577064 (E_RNA) where: Base-Base interactions energy: -413.792 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.014 local terms energy: -146.771596 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -469.133599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.133599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.626926 (E_RNA) where: Base-Base interactions energy: -342.534 where: short stacking energy: -136.846 Base-Backbone interact. energy: 0.782 local terms energy: -133.140925 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -537.463276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.463276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.101547 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -151.223 Base-Backbone interact. energy: -0.213 local terms energy: -132.881138 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -600.900129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.900129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.059557 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.041 local terms energy: -170.733620 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -592.911246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.911246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.302374 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.156 local terms energy: -158.400189 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -593.807225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.807225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.971755 (E_RNA) where: Base-Base interactions energy: -424.468 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.000 local terms energy: -169.503326 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.233 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: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -582.387593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.387593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.884363 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.003 local terms energy: -155.868601 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -50.345 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: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -578.849577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.849577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.236988 (E_RNA) where: Base-Base interactions energy: -420.811 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.000 local terms energy: -158.474426 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -567.871665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.871665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.065277 (E_RNA) where: Base-Base interactions energy: -424.515 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.001 local terms energy: -143.562821 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -562.713443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.713443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.838169 (E_RNA) where: Base-Base interactions energy: -422.858 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.011 local terms energy: -139.969255 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -49.181 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: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -557.699525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.699525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.978362 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.001 local terms energy: -141.560326 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -50.020 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -472.071978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.071978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.561962 (E_RNA) where: Base-Base interactions energy: -357.681 where: short stacking energy: -144.738 Base-Backbone interact. energy: 3.065 local terms energy: -121.946508 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -35.395 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: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -544.469869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.469869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.535070 (E_RNA) where: Base-Base interactions energy: -401.669 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.004 local terms energy: -143.861914 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -606.655200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.655200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.979991 (E_RNA) where: Base-Base interactions energy: -442.708 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.000 local terms energy: -164.272111 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -51.255 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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -599.936230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.936230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.163904 (E_RNA) where: Base-Base interactions energy: -439.076 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.697 local terms energy: -160.391278 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -51.536 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: 280 Temperature: 1.000000 Total energy: -593.783230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.783230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.841860 (E_RNA) where: Base-Base interactions energy: -437.694 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.003 local terms energy: -156.145122 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -50.669 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: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -580.286449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.286449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.486768 (E_RNA) where: Base-Base interactions energy: -427.956 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.001 local terms energy: -152.530377 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -49.776 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: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -568.767366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.767366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.010782 (E_RNA) where: Base-Base interactions energy: -414.475 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.451 local terms energy: -154.084594 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.715 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: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -566.390691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.390691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.616254 (E_RNA) where: Base-Base interactions energy: -417.543 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.020 local terms energy: -149.053546 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -565.056153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.056153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.385267 (E_RNA) where: Base-Base interactions energy: -407.462 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.003 local terms energy: -157.920321 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -51.194 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: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -553.064157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.064157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.743888 (E_RNA) where: Base-Base interactions energy: -423.476 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.008 local terms energy: -130.260382 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -559.196483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.196483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.548717 (E_RNA) where: Base-Base interactions energy: -409.693 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.043 local terms energy: -149.812734 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -51.579 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: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -470.343197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.343197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.036279 (E_RNA) where: Base-Base interactions energy: -342.169 where: short stacking energy: -134.711 Base-Backbone interact. energy: 0.097 local terms energy: -133.314622 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -599.347253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.347253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.813500 (E_RNA) where: Base-Base interactions energy: -435.288 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.007 local terms energy: -164.518939 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -47.691 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: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -600.138532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.138532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.419897 (E_RNA) where: Base-Base interactions energy: -429.916 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.000 local terms energy: -170.503629 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -51.765 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: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -591.159824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.159824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.556048 (E_RNA) where: Base-Base interactions energy: -431.309 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.002 local terms energy: -160.338287 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.396 (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: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -581.610330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.610330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.062884 (E_RNA) where: Base-Base interactions energy: -417.703 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.014 local terms energy: -164.346129 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -46.842 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: 281 Temperature: 1.100000 Total energy: -568.235881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.235881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.648961 (E_RNA) where: Base-Base interactions energy: -418.452 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.001 local terms energy: -150.196221 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -572.532489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.532489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.320346 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.470 local terms energy: -155.208654 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -564.432907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.432907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.034838 (E_RNA) where: Base-Base interactions energy: -407.712 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.002 local terms energy: -157.320227 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -563.498416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.498416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.556109 (E_RNA) where: Base-Base interactions energy: -417.972 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.323 local terms energy: -145.260749 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -48.991 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: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -548.688075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.688075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.550384 (E_RNA) where: Base-Base interactions energy: -398.557 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.003 local terms energy: -150.989620 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -468.605407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.605407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.815723 (E_RNA) where: Base-Base interactions energy: -345.474 where: short stacking energy: -128.669 Base-Backbone interact. energy: -0.953 local terms energy: -124.641489 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -606.720693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.720693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.765590 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -168.501 Base-Backbone interact. energy: -1.163 local terms energy: -170.372501 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -587.404760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.404760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.717345 (E_RNA) where: Base-Base interactions energy: -430.483 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.339 local terms energy: -156.895600 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -46.755 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: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -584.761670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.761670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.259641 (E_RNA) where: Base-Base interactions energy: -417.422 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.002 local terms energy: -168.958827 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -583.501037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.501037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.211511 (E_RNA) where: Base-Base interactions energy: -431.283 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.003 local terms energy: -152.926015 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -51.483 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: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -569.043987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.415658 (E_RNA) where: Base-Base interactions energy: -427.366 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.001 local terms energy: -143.931935 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -566.735425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.735425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.927973 (E_RNA) where: Base-Base interactions energy: -415.961 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.002 local terms energy: -150.965061 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -47.914 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: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -565.462438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.462438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.753853 (E_RNA) where: Base-Base interactions energy: -422.872 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.412 local terms energy: -145.565507 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -548.077642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.077642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.773984 (E_RNA) where: Base-Base interactions energy: -405.432 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.043 local terms energy: -144.767929 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -545.343713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.343713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.819011 (E_RNA) where: Base-Base interactions energy: -405.205 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.024 local terms energy: -140.589872 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -475.068775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.068775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.674220 (E_RNA) where: Base-Base interactions energy: -344.198 where: short stacking energy: -133.381 Base-Backbone interact. energy: 1.560 local terms energy: -135.004912 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -604.031454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.031454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.352419 (E_RNA) where: Base-Base interactions energy: -433.876 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.000 local terms energy: -170.476144 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -591.466414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.466414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.730329 (E_RNA) where: Base-Base interactions energy: -429.921 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.002 local terms energy: -164.200165 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -587.065480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.065480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.605736 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.252 local terms energy: -160.119525 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.540 (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: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -575.356418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.356418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.833494 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.293 local terms energy: -153.745693 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -580.823297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.823297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.895198 (E_RNA) where: Base-Base interactions energy: -424.844 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.001 local terms energy: -158.928453 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.878 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -569.724929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.724929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.958657 (E_RNA) where: Base-Base interactions energy: -427.788 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.011 local terms energy: -142.159648 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -47.574 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: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -576.222911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.222911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.559216 (E_RNA) where: Base-Base interactions energy: -436.391 where: short stacking energy: -168.461 Base-Backbone interact. energy: 0.050 local terms energy: -140.910093 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -558.272672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.272672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.606807 (E_RNA) where: Base-Base interactions energy: -409.288 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.013 local terms energy: -149.305888 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -49.464 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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -548.867088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.867088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.036236 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.009 local terms energy: -131.566092 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -48.376 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -475.404959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.404959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.865941 (E_RNA) where: Base-Base interactions energy: -359.846 where: short stacking energy: -136.923 Base-Backbone interact. energy: 2.617 local terms energy: -119.636841 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -605.108880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.108880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.365331 (E_RNA) where: Base-Base interactions energy: -436.573 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.609 local terms energy: -171.980462 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.797 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -603.930754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.930754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.524240 (E_RNA) where: Base-Base interactions energy: -437.630 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.126 local terms energy: -166.768883 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -51.283 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: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -588.275733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.275733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.399037 (E_RNA) where: Base-Base interactions energy: -431.179 where: short stacking energy: -168.889 Base-Backbone interact. energy: -0.280 local terms energy: -156.939594 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -580.787724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.787724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.156000 (E_RNA) where: Base-Base interactions energy: -429.141 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.045 local terms energy: -151.969658 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -582.952847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.952847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.474219 (E_RNA) where: Base-Base interactions energy: -423.536 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.001 local terms energy: -159.937377 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -46.327 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: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -569.762370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.762370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.656529 (E_RNA) where: Base-Base interactions energy: -415.098 where: short stacking energy: -161.436 Base-Backbone interact. energy: 0.549 local terms energy: -156.189436 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -566.217412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.217412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.788630 (E_RNA) where: Base-Base interactions energy: -413.764 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.009 local terms energy: -153.679035 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -555.671199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.671199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.151359 (E_RNA) where: Base-Base interactions energy: -411.464 where: short stacking energy: -156.537 Base-Backbone interact. energy: -0.002 local terms energy: -145.049694 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -549.987147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.987147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.179321 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.001 local terms energy: -141.002092 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.189 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -466.143504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.143504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.724532 (E_RNA) where: Base-Base interactions energy: -353.329 where: short stacking energy: -125.743 Base-Backbone interact. energy: 2.669 local terms energy: -117.064290 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 1.581 (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: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -597.750388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.750388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.776015 (E_RNA) where: Base-Base interactions energy: -436.442 where: short stacking energy: -172.432 Base-Backbone interact. energy: -0.009 local terms energy: -161.428943 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -591.607509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.607509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.657746 (E_RNA) where: Base-Base interactions energy: -430.818 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.004 local terms energy: -161.835446 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -584.337066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.337066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.461317 (E_RNA) where: Base-Base interactions energy: -433.001 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.002 local terms energy: -151.457992 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -583.596975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.596975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.312261 (E_RNA) where: Base-Base interactions energy: -432.108 where: short stacking energy: -169.020 Base-Backbone interact. energy: -0.001 local terms energy: -152.202761 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -575.622529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.622529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.856528 (E_RNA) where: Base-Base interactions energy: -419.193 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.023 local terms energy: -157.083209 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -565.532110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.532110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.627294 (E_RNA) where: Base-Base interactions energy: -418.101 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.013 local terms energy: -148.834573 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -555.501372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.501372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.744509 (E_RNA) where: Base-Base interactions energy: -420.066 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.004 local terms energy: -135.674495 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -50.998 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: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -560.261464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.261464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.447891 (E_RNA) where: Base-Base interactions energy: -421.572 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.157 local terms energy: -138.718612 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -548.542703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.542703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.661033 (E_RNA) where: Base-Base interactions energy: -408.074 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.000 local terms energy: -146.562997 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.976 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -466.969622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.969622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.559916 (E_RNA) where: Base-Base interactions energy: -345.322 where: short stacking energy: -134.858 Base-Backbone interact. energy: -0.482 local terms energy: -123.756325 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -37.974 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: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -604.775658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.775658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.859316 (E_RNA) where: Base-Base interactions energy: -439.451 where: short stacking energy: -167.122 Base-Backbone interact. energy: 0.531 local terms energy: -165.939156 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -585.859671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.859671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.178821 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.004 local terms energy: -157.873286 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -586.957364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.957364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.341467 (E_RNA) where: Base-Base interactions energy: -424.304 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.000 local terms energy: -163.037545 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -48.999 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: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -583.807853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.807853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.508573 (E_RNA) where: Base-Base interactions energy: -424.095 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.006 local terms energy: -160.408045 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -52.574 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: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -569.793103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.793103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.170339 (E_RNA) where: Base-Base interactions energy: -420.499 where: short stacking energy: -161.893 Base-Backbone interact. energy: 0.261 local terms energy: -152.609714 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.677 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -563.677844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.677844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.172634 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.001 local terms energy: -153.204435 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -50.141 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: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -567.570921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.570921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.898733 (E_RNA) where: Base-Base interactions energy: -417.509 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.487 local terms energy: -149.903220 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -554.068150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.068150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.418654 (E_RNA) where: Base-Base interactions energy: -413.438 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.006 local terms energy: -143.613526 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -544.654003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.654003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.012263 (E_RNA) where: Base-Base interactions energy: -409.236 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.006 local terms energy: -135.769901 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -483.816011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.816011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.516314 (E_RNA) where: Base-Base interactions energy: -365.008 where: short stacking energy: -140.933 Base-Backbone interact. energy: 3.770 local terms energy: -126.278905 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 3.700 (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: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -599.931220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.931220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.352393 (E_RNA) where: Base-Base interactions energy: -435.923 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.001 local terms energy: -164.428629 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -590.326480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.326480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.884983 (E_RNA) where: Base-Base interactions energy: -432.167 where: short stacking energy: -171.791 Base-Backbone interact. energy: -0.002 local terms energy: -158.716095 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -586.560593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.560593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.787148 (E_RNA) where: Base-Base interactions energy: -418.355 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.000 local terms energy: -170.020014 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -579.809706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.809706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.009101 (E_RNA) where: Base-Base interactions energy: -420.980 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.037 local terms energy: -158.991974 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -579.479822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.479822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.723706 (E_RNA) where: Base-Base interactions energy: -420.022 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.387 local terms energy: -159.314465 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -563.562027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.562027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.941684 (E_RNA) where: Base-Base interactions energy: -420.047 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.002 local terms energy: -143.892678 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -561.139426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.139426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.684785 (E_RNA) where: Base-Base interactions energy: -406.981 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.129 local terms energy: -154.953185 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -572.539913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.539913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.298261 (E_RNA) where: Base-Base interactions energy: -422.066 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.289 local terms energy: -152.051478 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -534.692834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.692834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.632102 (E_RNA) where: Base-Base interactions energy: -390.938 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.053 local terms energy: -144.641891 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -469.160414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.160414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.931009 (E_RNA) where: Base-Base interactions energy: -360.729 where: short stacking energy: -132.561 Base-Backbone interact. energy: -0.417 local terms energy: -111.784470 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -602.055712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.055712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.709806 (E_RNA) where: Base-Base interactions energy: -434.074 where: short stacking energy: -171.780 Base-Backbone interact. energy: 0.166 local terms energy: -168.801458 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -50.897 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: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -593.599150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.599150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.771950 (E_RNA) where: Base-Base interactions energy: -432.147 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.001 local terms energy: -161.623325 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -588.474458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.474458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.825026 (E_RNA) where: Base-Base interactions energy: -427.560 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.122 local terms energy: -161.142622 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -49.863 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: 288 Temperature: 1.050000 Total energy: -573.300223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.300223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.278121 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.003 local terms energy: -157.384967 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -573.680987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.680987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.448857 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.578 local terms energy: -160.476952 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -557.105286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.105286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.649916 (E_RNA) where: Base-Base interactions energy: -406.865 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.772 local terms energy: -150.013583 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -45.824 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: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -574.606544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.606544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.644766 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.001 local terms energy: -154.769620 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.096 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: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -558.077830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.077830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347233 (E_RNA) where: Base-Base interactions energy: -404.907 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.044 local terms energy: -153.691379 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -541.932045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.932045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.330552 (E_RNA) where: Base-Base interactions energy: -409.886 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.252 local terms energy: -132.593971 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -483.027611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.027611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.657047 (E_RNA) where: Base-Base interactions energy: -358.276 where: short stacking energy: -126.874 Base-Backbone interact. energy: -0.483 local terms energy: -125.897905 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -607.531002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.531002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.724557 (E_RNA) where: Base-Base interactions energy: -434.682 where: short stacking energy: -172.647 Base-Backbone interact. energy: -0.003 local terms energy: -173.039356 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -596.351593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.351593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.495743 (E_RNA) where: Base-Base interactions energy: -431.491 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.001 local terms energy: -165.004614 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -584.970243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.970243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.082686 (E_RNA) where: Base-Base interactions energy: -426.982 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.002 local terms energy: -158.098987 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -579.719749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.719749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.829402 (E_RNA) where: Base-Base interactions energy: -425.873 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.217 local terms energy: -153.738846 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -588.743891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.743891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.027732 (E_RNA) where: Base-Base interactions energy: -427.235 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.000 local terms energy: -164.976467 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -575.645679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.645679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.361356 (E_RNA) where: Base-Base interactions energy: -416.901 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.001 local terms energy: -160.698681 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.716 (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: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -559.716943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.716943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.902272 (E_RNA) where: Base-Base interactions energy: -421.279 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.002 local terms energy: -139.620903 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -554.627261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.627261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.612836 (E_RNA) where: Base-Base interactions energy: -408.929 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.017 local terms energy: -146.711290 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -557.450284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.450284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.051350 (E_RNA) where: Base-Base interactions energy: -416.992 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.080 local terms energy: -140.979043 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -48.644 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: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -486.671394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.671394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.371121 (E_RNA) where: Base-Base interactions energy: -357.407 where: short stacking energy: -131.339 Base-Backbone interact. energy: 1.050 local terms energy: -131.014087 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -35.518 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: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -599.353550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.353550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.921247 (E_RNA) where: Base-Base interactions energy: -437.511 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.002 local terms energy: -162.407432 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -595.125192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.125192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.791116 (E_RNA) where: Base-Base interactions energy: -440.506 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.001 local terms energy: -155.284722 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -50.760 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: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -595.078135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.078135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.245927 (E_RNA) where: Base-Base interactions energy: -433.153 where: short stacking energy: -166.567 Base-Backbone interact. energy: 2.357 local terms energy: -164.450658 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -583.451342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.451342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.981040 (E_RNA) where: Base-Base interactions energy: -421.201 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.002 local terms energy: -162.777842 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -579.606022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.606022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.180517 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.004 local terms energy: -157.568365 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -50.602 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: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -568.778516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.778516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.462703 (E_RNA) where: Base-Base interactions energy: -417.736 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.002 local terms energy: -153.638267 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -563.160757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.160757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.314612 (E_RNA) where: Base-Base interactions energy: -413.771 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.069 local terms energy: -149.475556 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -553.579672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.579672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.810305 (E_RNA) where: Base-Base interactions energy: -419.534 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.001 local terms energy: -134.274527 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -479.468253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.468253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.752021 (E_RNA) where: Base-Base interactions energy: -365.742 where: short stacking energy: -136.590 Base-Backbone interact. energy: 6.710 local terms energy: -123.720364 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -39.139 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: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -515.714673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.714673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.342610 (E_RNA) where: Base-Base interactions energy: -383.540 where: short stacking energy: -146.043 Base-Backbone interact. energy: 0.159 local terms energy: -132.962101 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -599.288596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.288596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.376064 (E_RNA) where: Base-Base interactions energy: -434.386 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.292 local terms energy: -164.698097 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -51.057 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: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -596.958209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.958209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.342668 (E_RNA) where: Base-Base interactions energy: -431.720 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.003 local terms energy: -165.619642 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -590.156001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.156001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.573557 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -164.647 Base-Backbone interact. energy: 0.293 local terms energy: -162.034207 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -585.955227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.955227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.286602 (E_RNA) where: Base-Base interactions energy: -422.417 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.017 local terms energy: -163.852362 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.496 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: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -574.458511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.458511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.033698 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.000 local terms energy: -160.277196 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -574.879602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.879602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.470172 (E_RNA) where: Base-Base interactions energy: -426.998 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.413 local terms energy: -148.746336 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -555.396105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.396105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.046484 (E_RNA) where: Base-Base interactions energy: -408.907 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.277 local terms energy: -146.862644 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -49.462 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: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -477.846719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.846719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.838141 (E_RNA) where: Base-Base interactions energy: -357.841 where: short stacking energy: -125.017 Base-Backbone interact. energy: 0.484 local terms energy: -125.480673 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -547.561596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.561596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.930510 (E_RNA) where: Base-Base interactions energy: -409.325 where: short stacking energy: -151.073 Base-Backbone interact. energy: -0.166 local terms energy: -138.439406 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -531.635753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.635753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.525841 (E_RNA) where: Base-Base interactions energy: -388.479 where: short stacking energy: -144.660 Base-Backbone interact. energy: 1.747 local terms energy: -146.380818 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -604.742872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.742872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.864796 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.125 local terms energy: -164.890043 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -588.497099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.497099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.967325 (E_RNA) where: Base-Base interactions energy: -427.633 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.001 local terms energy: -161.333006 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -581.146815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.146815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.533007 (E_RNA) where: Base-Base interactions energy: -429.396 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.156 local terms energy: -151.981216 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -48.543 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: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -583.767439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.767439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.929742 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.268 local terms energy: -155.858782 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -48.185 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: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -573.850443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.850443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.552886 (E_RNA) where: Base-Base interactions energy: -432.095 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.005 local terms energy: -142.676305 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -567.547318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.547318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.864439 (E_RNA) where: Base-Base interactions energy: -416.967 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.003 local terms energy: -151.911180 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -543.339568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.339568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.518165 (E_RNA) where: Base-Base interactions energy: -413.930 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.019 local terms energy: -129.569716 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -486.891385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.891385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.663647 (E_RNA) where: Base-Base interactions energy: -350.872 where: short stacking energy: -121.607 Base-Backbone interact. energy: -0.834 local terms energy: -138.461038 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -558.653747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.653747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.362628 (E_RNA) where: Base-Base interactions energy: -406.954 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.002 local terms energy: -152.406095 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -51.907 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: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -538.181686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.181686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.320509 (E_RNA) where: Base-Base interactions energy: -401.489 where: short stacking energy: -152.608 Base-Backbone interact. energy: -0.096 local terms energy: -138.750832 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -596.683840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.683840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.982563 (E_RNA) where: Base-Base interactions energy: -435.936 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.222 local terms energy: -160.824813 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -592.874232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.874232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.048213 (E_RNA) where: Base-Base interactions energy: -429.101 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.001 local terms energy: -163.946332 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -595.041066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.041066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.216576 (E_RNA) where: Base-Base interactions energy: -426.172 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.055 local terms energy: -168.989661 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.814 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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -585.601492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.601492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.918556 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.001 local terms energy: -158.535177 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.699 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -572.422819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.422819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.802898 (E_RNA) where: Base-Base interactions energy: -427.306 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.124 local terms energy: -145.881603 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -556.791934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.791934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.355401 (E_RNA) where: Base-Base interactions energy: -410.077 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.005 local terms energy: -147.273537 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -556.233428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.233428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.822962 (E_RNA) where: Base-Base interactions energy: -405.743 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.001 local terms energy: -152.320105 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -565.906006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.906006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.419553 (E_RNA) where: Base-Base interactions energy: -420.277 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.001 local terms energy: -146.141684 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -47.989 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: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -483.701891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.701891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.981075 (E_RNA) where: Base-Base interactions energy: -357.619 where: short stacking energy: -135.460 Base-Backbone interact. energy: -0.511 local terms energy: -128.257311 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -548.368682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.368682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.286352 (E_RNA) where: Base-Base interactions energy: -409.453 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.001 local terms energy: -139.984961 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -596.981131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.981131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.048012 (E_RNA) where: Base-Base interactions energy: -433.563 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.018 local terms energy: -163.466502 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -591.150420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.150420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.546409 (E_RNA) where: Base-Base interactions energy: -438.597 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.001 local terms energy: -153.205085 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.396 (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: 294 Temperature: 1.000000 Total energy: -582.827884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.827884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.109517 (E_RNA) where: Base-Base interactions energy: -434.784 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.000 local terms energy: -152.784940 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -582.045323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.045323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.108791 (E_RNA) where: Base-Base interactions energy: -431.938 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.003 local terms energy: -150.167234 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -50.617 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: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -577.728938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.728938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.858432 (E_RNA) where: Base-Base interactions energy: -423.747 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.005 local terms energy: -154.107016 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -50.379 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: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -570.540999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.540999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.788271 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.020 local terms energy: -154.328329 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -562.836882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.836882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.501423 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.001 local terms energy: -150.240284 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -564.319035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.319035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.817788 (E_RNA) where: Base-Base interactions energy: -421.198 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.417 local terms energy: -145.070855 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -550.684643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.684643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.081527 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.579 local terms energy: -147.080487 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -49.748 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: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -484.231707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.231707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.791884 (E_RNA) where: Base-Base interactions energy: -367.554 where: short stacking energy: -141.739 Base-Backbone interact. energy: -1.104 local terms energy: -123.951311 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.817 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -603.020260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.020260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.319496 (E_RNA) where: Base-Base interactions energy: -438.050 where: short stacking energy: -174.247 Base-Backbone interact. energy: -0.007 local terms energy: -165.262999 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -599.241117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.241117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.154071 (E_RNA) where: Base-Base interactions energy: -438.637 where: short stacking energy: -172.439 Base-Backbone interact. energy: -0.131 local terms energy: -161.386040 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -591.974164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.974164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.476879 (E_RNA) where: Base-Base interactions energy: -437.551 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.239 local terms energy: -154.687350 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -49.357 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: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -591.108160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.108160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.361451 (E_RNA) where: Base-Base interactions energy: -435.133 where: short stacking energy: -172.312 Base-Backbone interact. energy: -0.004 local terms energy: -156.224481 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -576.236593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.236593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.459353 (E_RNA) where: Base-Base interactions energy: -421.222 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.591 local terms energy: -154.646078 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -575.206604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.206604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.720369 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.076 local terms energy: -151.048451 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -46.674 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: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -563.066962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.066962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.580485 (E_RNA) where: Base-Base interactions energy: -417.428 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.018 local terms energy: -147.684197 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -558.585878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.585878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.037597 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.192 local terms energy: -136.862966 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.406 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -554.851790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.851790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.156574 (E_RNA) where: Base-Base interactions energy: -408.698 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.011 local terms energy: -146.447583 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -477.437949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.437949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.858851 (E_RNA) where: Base-Base interactions energy: -359.847 where: short stacking energy: -137.166 Base-Backbone interact. energy: -0.272 local terms energy: -121.997725 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -607.665069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.665069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.822557 (E_RNA) where: Base-Base interactions energy: -437.649 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.336 local terms energy: -169.837494 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -52.108 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: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -594.075096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.075096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.204117 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.015 local terms energy: -163.068716 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -598.866268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.866268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.145132 (E_RNA) where: Base-Base interactions energy: -433.905 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.280 local terms energy: -164.961039 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -49.065 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -578.080435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.080435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.352927 (E_RNA) where: Base-Base interactions energy: -419.544 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.003 local terms energy: -158.806048 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -51.970 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: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -573.875063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.875063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.371577 (E_RNA) where: Base-Base interactions energy: -421.916 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.002 local terms energy: -152.452967 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -565.367612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.367612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.753542 (E_RNA) where: Base-Base interactions energy: -418.981 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.123 local terms energy: -146.649780 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -555.329484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.329484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.708671 (E_RNA) where: Base-Base interactions energy: -406.807 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.014 local terms energy: -152.051356 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -562.219564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.219564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.799499 (E_RNA) where: Base-Base interactions energy: -410.370 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.001 local terms energy: -153.120744 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -497.368428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.368428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.849225 (E_RNA) where: Base-Base interactions energy: -378.156 where: short stacking energy: -139.200 Base-Backbone interact. energy: 0.350 local terms energy: -124.410125 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -547.135998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.135998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.431120 (E_RNA) where: Base-Base interactions energy: -407.135 where: short stacking energy: -148.739 Base-Backbone interact. energy: -0.001 local terms energy: -140.330543 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -598.615178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.615178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.710101 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.084 local terms energy: -164.413503 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -602.118736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.118736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.413383 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -172.276 Base-Backbone interact. energy: -0.009 local terms energy: -167.855512 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -51.393 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: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -582.273106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.273106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.572687 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.001 local terms energy: -151.004718 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -581.584391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.584391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.770551 (E_RNA) where: Base-Base interactions energy: -421.670 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.004 local terms energy: -160.097047 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -51.860 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: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -582.475244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.475244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.542735 (E_RNA) where: Base-Base interactions energy: -424.508 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.002 local terms energy: -158.032965 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -569.961752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.961752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.796134 (E_RNA) where: Base-Base interactions energy: -419.815 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.006 local terms energy: -151.423779 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -558.089048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.089048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.678059 (E_RNA) where: Base-Base interactions energy: -412.507 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.158 local terms energy: -146.013070 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -49.258 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: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -551.508906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.508906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.801194 (E_RNA) where: Base-Base interactions energy: -412.629 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.002 local terms energy: -141.360344 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -486.053999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.053999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.548581 (E_RNA) where: Base-Base interactions energy: -373.450 where: short stacking energy: -143.191 Base-Backbone interact. energy: -0.216 local terms energy: -116.882346 where: bonds (distance) C4'-P energy: -9.680 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 4.495 (S_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: 297 Temperature: 1.350000 Total energy: -549.713164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.713164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.546975 (E_RNA) where: Base-Base interactions energy: -400.954 where: short stacking energy: -155.341 Base-Backbone interact. energy: -0.001 local terms energy: -150.105898 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -597.666257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.666257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.800362 (E_RNA) where: Base-Base interactions energy: -438.651 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.001 local terms energy: -159.917232 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -592.244037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.244037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.480746 (E_RNA) where: Base-Base interactions energy: -425.232 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.006 local terms energy: -167.242648 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -595.552518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.552518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.093039 (E_RNA) where: Base-Base interactions energy: -431.292 where: short stacking energy: -168.612 Base-Backbone interact. energy: -0.001 local terms energy: -164.799736 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -51.009 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: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -574.498562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.498562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.929906 (E_RNA) where: Base-Base interactions energy: -419.417 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.000 local terms energy: -157.283075 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -572.829396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.829396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.105987 (E_RNA) where: Base-Base interactions energy: -420.776 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.016 local terms energy: -154.030656 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -569.324997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.324997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.513848 (E_RNA) where: Base-Base interactions energy: -418.189 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.001 local terms energy: -151.324424 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -559.078083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.078083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.451427 (E_RNA) where: Base-Base interactions energy: -413.634 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.176 local terms energy: -145.641748 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -538.192027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.192027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.705876 (E_RNA) where: Base-Base interactions energy: -408.293 where: short stacking energy: -152.098 Base-Backbone interact. energy: 1.878 local terms energy: -132.291499 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -47.109 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: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -558.748134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.748134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.243848 (E_RNA) where: Base-Base interactions energy: -410.930 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.002 local terms energy: -148.312060 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -49.331 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: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -485.108969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.108969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.876724 (E_RNA) where: Base-Base interactions energy: -358.933 where: short stacking energy: -138.167 Base-Backbone interact. energy: -1.223 local terms energy: -127.720953 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -40.752 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: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -602.451256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.451256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.036486 (E_RNA) where: Base-Base interactions energy: -437.149 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.282 local terms energy: -165.605772 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.976 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: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -601.218114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.218114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.345716 (E_RNA) where: Base-Base interactions energy: -435.452 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.004 local terms energy: -165.889138 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -50.381 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: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -585.704290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.704290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.474337 (E_RNA) where: Base-Base interactions energy: -425.609 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.124 local terms energy: -160.741432 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -574.801649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.801649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.275386 (E_RNA) where: Base-Base interactions energy: -422.244 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.406 local terms energy: -155.089001 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -19.593 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: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -569.094938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.094938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.469156 (E_RNA) where: Base-Base interactions energy: -428.228 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.003 local terms energy: -141.238470 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -559.233976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.233976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.074939 (E_RNA) where: Base-Base interactions energy: -408.538 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.004 local terms energy: -151.533084 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -559.583777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.583777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.879938 (E_RNA) where: Base-Base interactions energy: -411.829 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.417 local terms energy: -147.633793 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -554.381584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.381584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.143438 (E_RNA) where: Base-Base interactions energy: -427.962 where: short stacking energy: -169.476 Base-Backbone interact. energy: -0.002 local terms energy: -130.223361 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -8.579 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -532.017758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.017758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.045284 (E_RNA) where: Base-Base interactions energy: -397.889 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.001 local terms energy: -136.155445 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -480.305851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.305851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.307768 (E_RNA) where: Base-Base interactions energy: -347.173 where: short stacking energy: -128.627 Base-Backbone interact. energy: 2.849 local terms energy: -139.418153 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -601.898817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.898817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.979227 (E_RNA) where: Base-Base interactions energy: -434.954 where: short stacking energy: -170.866 Base-Backbone interact. energy: -0.518 local terms energy: -166.507554 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -594.028980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.028980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.359802 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.000 local terms energy: -163.799383 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -587.285522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.285522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.384892 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.009 local terms energy: -153.646867 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -580.383741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.383741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.643307 (E_RNA) where: Base-Base interactions energy: -431.514 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.291 local terms energy: -148.837788 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -568.355111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.355111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.415320 (E_RNA) where: Base-Base interactions energy: -419.112 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.000 local terms energy: -149.303202 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -48.960 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: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -567.296631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.296631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932018 (E_RNA) where: Base-Base interactions energy: -411.986 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.001 local terms energy: -155.944787 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -576.806492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.806492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.076909 (E_RNA) where: Base-Base interactions energy: -417.117 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.001 local terms energy: -161.536729 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -558.772705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.772705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.415760 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.001 local terms energy: -144.472407 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -49.640 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: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -522.678090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.678090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.030014 (E_RNA) where: Base-Base interactions energy: -388.724 where: short stacking energy: -139.122 Base-Backbone interact. energy: -0.000 local terms energy: -134.807659 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -490.284909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.284909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.499578 (E_RNA) where: Base-Base interactions energy: -367.879 where: short stacking energy: -134.991 Base-Backbone interact. energy: 0.993 local terms energy: -127.230220 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -602.371581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.371581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.753247 (E_RNA) where: Base-Base interactions energy: -431.058 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.000 local terms energy: -171.695247 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -50.587 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: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -607.175013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.175013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.499124 (E_RNA) where: Base-Base interactions energy: -437.717 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.436 local terms energy: -170.137579 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -586.130072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.130072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.080109 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.594 local terms energy: -166.008443 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -576.084806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.084806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.369573 (E_RNA) where: Base-Base interactions energy: -418.362 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.000 local terms energy: -158.006686 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -580.986674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.986674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.328473 (E_RNA) where: Base-Base interactions energy: -426.438 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.075 local terms energy: -154.912386 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -565.301219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.301219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.650862 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -161.156 Base-Backbone interact. energy: 1.317 local terms energy: -148.786370 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -50.307 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: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -565.104210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.104210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.638239 (E_RNA) where: Base-Base interactions energy: -409.494 where: short stacking energy: -152.596 Base-Backbone interact. energy: -0.123 local terms energy: -156.536982 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -560.978803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.978803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.406068 (E_RNA) where: Base-Base interactions energy: -406.691 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.002 local terms energy: -154.713212 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -536.947900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.947900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.267071 (E_RNA) where: Base-Base interactions energy: -405.488 where: short stacking energy: -150.372 Base-Backbone interact. energy: -0.027 local terms energy: -133.753470 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -476.518342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.518342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.522924 (E_RNA) where: Base-Base interactions energy: -361.093 where: short stacking energy: -129.992 Base-Backbone interact. energy: -0.260 local terms energy: -116.169586 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -603.898045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.898045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.128706 (E_RNA) where: Base-Base interactions energy: -441.055 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.325 local terms energy: -162.748892 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -52.066 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: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -597.626487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.626487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.142533 (E_RNA) where: Base-Base interactions energy: -431.943 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.042 local terms energy: -166.157960 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -574.648780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.648780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.913346 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.006 local terms energy: -151.797318 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -47.450 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: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -583.607398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.607398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.817694 (E_RNA) where: Base-Base interactions energy: -428.305 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.001 local terms energy: -156.848877 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -575.738921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.738921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.851705 (E_RNA) where: Base-Base interactions energy: -424.931 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.002 local terms energy: -150.919658 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -564.400916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.400916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.178074 (E_RNA) where: Base-Base interactions energy: -419.247 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.045 local terms energy: -145.885459 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -562.985319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.985319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.593442 (E_RNA) where: Base-Base interactions energy: -413.257 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.215 local terms energy: -150.122027 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -558.745302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.745302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.442477 (E_RNA) where: Base-Base interactions energy: -412.931 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.001 local terms energy: -146.576878 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -548.021790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.021790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.522204 (E_RNA) where: Base-Base interactions energy: -404.359 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.543 local terms energy: -144.348881 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -490.467261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.467261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.718900 (E_RNA) where: Base-Base interactions energy: -360.762 where: short stacking energy: -134.639 Base-Backbone interact. energy: -0.604 local terms energy: -132.958041 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -602.062905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.062905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.673329 (E_RNA) where: Base-Base interactions energy: -440.644 where: short stacking energy: -175.406 Base-Backbone interact. energy: -0.017 local terms energy: -162.011673 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -51.198 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: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -602.591260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.591260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.766682 (E_RNA) where: Base-Base interactions energy: -433.371 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.122 local terms energy: -169.733133 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -579.164114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.164114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.760071 (E_RNA) where: Base-Base interactions energy: -418.430 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.001 local terms energy: -161.328981 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -584.015740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.015740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.188488 (E_RNA) where: Base-Base interactions energy: -422.764 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.240 local terms energy: -161.183877 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -569.799233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.799233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.290823 (E_RNA) where: Base-Base interactions energy: -415.694 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.002 local terms energy: -154.594910 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -50.632 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: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -570.549140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.549140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.510011 (E_RNA) where: Base-Base interactions energy: -413.940 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.002 local terms energy: -157.567321 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -564.137990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.137990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.387065 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -159.666 Base-Backbone interact. energy: 2.929 local terms energy: -146.565443 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -553.148539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.148539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.154660 (E_RNA) where: Base-Base interactions energy: -400.512 where: short stacking energy: -146.660 Base-Backbone interact. energy: -0.002 local terms energy: -153.980181 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -540.245491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.245491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.496124 (E_RNA) where: Base-Base interactions energy: -407.336 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.003 local terms energy: -133.156788 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -481.291291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.291291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.265237 (E_RNA) where: Base-Base interactions energy: -356.880 where: short stacking energy: -132.220 Base-Backbone interact. energy: -1.444 local terms energy: -124.940440 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -38.872 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: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -610.067533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.067533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.342159 (E_RNA) where: Base-Base interactions energy: -441.920 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.000 local terms energy: -168.421311 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -51.681 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: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -597.435364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.435364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.649035 (E_RNA) where: Base-Base interactions energy: -436.498 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.004 local terms energy: -161.147062 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -586.928105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.928105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.057916 (E_RNA) where: Base-Base interactions energy: -425.310 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.007 local terms energy: -161.741269 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -50.797 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: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -579.281955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.281955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.730683 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.002 local terms energy: -152.268034 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -571.973026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.973026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.119410 (E_RNA) where: Base-Base interactions energy: -424.065 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.001 local terms energy: -148.053737 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -561.843295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.843295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.722453 (E_RNA) where: Base-Base interactions energy: -407.488 where: short stacking energy: -156.026 Base-Backbone interact. energy: -0.000 local terms energy: -155.234133 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -556.643338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.643338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.822876 (E_RNA) where: Base-Base interactions energy: -413.083 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.000 local terms energy: -144.158866 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -554.441527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.441527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.036660 (E_RNA) where: Base-Base interactions energy: -413.337 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.087 local terms energy: -141.612364 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -47.770 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: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -487.012974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.012974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.076133 (E_RNA) where: Base-Base interactions energy: -373.032 where: short stacking energy: -139.959 Base-Backbone interact. energy: 2.725 local terms energy: -118.215722 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -529.802708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.802708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.353186 (E_RNA) where: Base-Base interactions energy: -400.997 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.266 local terms energy: -129.091014 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -607.131267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.131267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.723851 (E_RNA) where: Base-Base interactions energy: -439.936 where: short stacking energy: -172.930 Base-Backbone interact. energy: -0.044 local terms energy: -168.310639 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -588.290938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.290938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.682244 (E_RNA) where: Base-Base interactions energy: -432.253 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.006 local terms energy: -156.422747 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -578.262291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.262291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.536138 (E_RNA) where: Base-Base interactions energy: -431.729 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.012 local terms energy: -146.795251 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -580.160839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.160839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.593708 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.293 local terms energy: -151.487852 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -581.855133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.855133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.827018 (E_RNA) where: Base-Base interactions energy: -431.455 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.002 local terms energy: -151.639781 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -561.901181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.901181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.097711 (E_RNA) where: Base-Base interactions energy: -414.612 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.166 local terms energy: -147.320294 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -48.281 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: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -554.706318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.706318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.775009 (E_RNA) where: Base-Base interactions energy: -408.875 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.007 local terms energy: -146.892626 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -553.450767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.450767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.599324 (E_RNA) where: Base-Base interactions energy: -409.877 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.004 local terms energy: -143.718089 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -482.748790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.748790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.487796 (E_RNA) where: Base-Base interactions energy: -356.355 where: short stacking energy: -139.663 Base-Backbone interact. energy: -0.960 local terms energy: -129.172805 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -529.064958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.064958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.458914 (E_RNA) where: Base-Base interactions energy: -394.590 where: short stacking energy: -146.892 Base-Backbone interact. energy: -0.500 local terms energy: -134.368940 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -45.750 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: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -606.293445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.293445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.496176 (E_RNA) where: Base-Base interactions energy: -435.865 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.000 local terms energy: -170.630874 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -594.227316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.227316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.457734 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.001 local terms energy: -159.228472 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -589.417453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.417453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.643999 (E_RNA) where: Base-Base interactions energy: -428.299 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.004 local terms energy: -161.340702 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -576.146270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.146270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.681569 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.001 local terms energy: -154.576999 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -576.072212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.072212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.348742 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -157.539 Base-Backbone interact. energy: 0.326 local terms energy: -154.012234 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -569.921285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.921285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.264715 (E_RNA) where: Base-Base interactions energy: -414.183 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.002 local terms energy: -156.079370 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -557.801736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.801736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.079904 (E_RNA) where: Base-Base interactions energy: -417.597 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.001 local terms energy: -140.481869 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -558.307520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.307520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.022493 (E_RNA) where: Base-Base interactions energy: -411.477 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.010 local terms energy: -147.536099 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -529.309659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.309659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.600997 (E_RNA) where: Base-Base interactions energy: -392.092 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.043 local terms energy: -139.395081 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -467.878127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.878127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.356450 (E_RNA) where: Base-Base interactions energy: -352.776 where: short stacking energy: -140.584 Base-Backbone interact. energy: -1.058 local terms energy: -119.085233 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -596.084595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.084595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.184989 (E_RNA) where: Base-Base interactions energy: -432.880 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.005 local terms energy: -163.300085 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -49.853 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: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -601.529962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.529962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.716975 (E_RNA) where: Base-Base interactions energy: -438.980 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.000 local terms energy: -162.736586 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -49.902 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: 307 Temperature: 1.000000 Total energy: -585.505109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.505109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.707565 (E_RNA) where: Base-Base interactions energy: -423.509 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.125 local terms energy: -162.073611 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -594.743924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.743924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.054897 (E_RNA) where: Base-Base interactions energy: -437.836 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.076 local terms energy: -157.264481 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -576.856953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.856953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.994305 (E_RNA) where: Base-Base interactions energy: -429.774 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.002 local terms energy: -147.218287 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -570.548769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.548769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.051512 (E_RNA) where: Base-Base interactions energy: -420.688 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.042 local terms energy: -151.018185 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -568.328935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.328935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.499075 (E_RNA) where: Base-Base interactions energy: -412.821 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.279 local terms energy: -155.398590 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -48.409 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: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -537.240835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.240835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.641708 (E_RNA) where: Base-Base interactions energy: -402.196 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.030 local terms energy: -135.415689 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -544.669832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.669832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.488163 (E_RNA) where: Base-Base interactions energy: -403.977 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.084 local terms energy: -141.426718 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -484.529772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.529772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.006589 (E_RNA) where: Base-Base interactions energy: -355.389 where: short stacking energy: -136.849 Base-Backbone interact. energy: 0.177 local terms energy: -131.153283 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -599.828366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.828366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.893324 (E_RNA) where: Base-Base interactions energy: -430.116 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.004 local terms energy: -169.772704 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -49.301 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: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -594.384543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.384543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.405185 (E_RNA) where: Base-Base interactions energy: -434.753 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.001 local terms energy: -159.650785 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -46.732 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: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -587.400120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.400120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.504087 (E_RNA) where: Base-Base interactions energy: -431.342 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.001 local terms energy: -160.063774 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.902 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -581.278767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.278767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.574970 (E_RNA) where: Base-Base interactions energy: -424.954 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.002 local terms energy: -156.619231 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -48.942 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: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -578.246717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.246717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.729928 (E_RNA) where: Base-Base interactions energy: -425.220 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.001 local terms energy: -153.508488 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -564.461190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.461190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.947743 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.445 local terms energy: -148.685607 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -52.466 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -557.678801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.678801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.838864 (E_RNA) where: Base-Base interactions energy: -421.783 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.003 local terms energy: -136.053186 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -538.242330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.242330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.450501 (E_RNA) where: Base-Base interactions energy: -396.978 where: short stacking energy: -145.559 Base-Backbone interact. energy: -0.616 local terms energy: -140.856059 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -553.439608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.439608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.697684 (E_RNA) where: Base-Base interactions energy: -406.154 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.576 local terms energy: -146.967749 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -477.411746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.411746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.174194 (E_RNA) where: Base-Base interactions energy: -353.048 where: short stacking energy: -133.529 Base-Backbone interact. energy: -1.796 local terms energy: -125.382796 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -599.360276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.360276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.951397 (E_RNA) where: Base-Base interactions energy: -431.006 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.220 local terms energy: -169.853323 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -600.318680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.318680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.432472 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.252 local terms energy: -170.338305 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -51.191 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -590.080060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.080060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.265384 (E_RNA) where: Base-Base interactions energy: -429.439 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.001 local terms energy: -160.825454 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.390 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: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -576.435166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.435166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.741313 (E_RNA) where: Base-Base interactions energy: -422.147 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.002 local terms energy: -154.592099 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -50.065 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: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -570.382851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.382851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.095654 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.077 local terms energy: -154.354341 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -574.744961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.744961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.148634 (E_RNA) where: Base-Base interactions energy: -427.443 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.004 local terms energy: -147.700837 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.866 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: 309 Temperature: 1.200000 Total energy: -569.126069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.126069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.385182 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.331 local terms energy: -147.182232 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -550.384364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.384364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.203900 (E_RNA) where: Base-Base interactions energy: -406.078 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.401 local terms energy: -144.983014 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -553.200855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.200855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.613042 (E_RNA) where: Base-Base interactions energy: -407.671 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.008 local terms energy: -145.933913 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -49.111 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -465.362652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.362652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.563637 (E_RNA) where: Base-Base interactions energy: -339.172 where: short stacking energy: -121.247 Base-Backbone interact. energy: -0.708 local terms energy: -129.183554 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -607.408679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.408679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.770583 (E_RNA) where: Base-Base interactions energy: -441.747 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.001 local terms energy: -166.022825 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -49.658 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: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -594.113385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.113385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.282431 (E_RNA) where: Base-Base interactions energy: -423.640 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.002 local terms energy: -170.640144 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -583.493597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.493597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.667840 (E_RNA) where: Base-Base interactions energy: -426.590 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.001 local terms energy: -157.076744 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -581.069425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.069425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.749401 (E_RNA) where: Base-Base interactions energy: -431.146 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.290 local terms energy: -150.312642 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -48.672 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: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -576.568391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.568391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.140724 (E_RNA) where: Base-Base interactions energy: -424.006 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.637 local terms energy: -152.938143 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -566.675579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.675579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.842534 (E_RNA) where: Base-Base interactions energy: -422.013 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.123 local terms energy: -144.706680 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -559.190442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.190442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.360637 (E_RNA) where: Base-Base interactions energy: -422.462 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.001 local terms energy: -136.898012 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -47.750 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -557.640839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.640839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.875536 (E_RNA) where: Base-Base interactions energy: -407.375 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.580 local terms energy: -149.920341 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -49.399 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: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -543.451852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.451852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.241462 (E_RNA) where: Base-Base interactions energy: -411.206 where: short stacking energy: -155.057 Base-Backbone interact. energy: 1.425 local terms energy: -134.459943 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -474.722767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.722767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.598063 (E_RNA) where: Base-Base interactions energy: -357.550 where: short stacking energy: -135.543 Base-Backbone interact. energy: -0.624 local terms energy: -120.180345 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -604.149592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.149592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.518253 (E_RNA) where: Base-Base interactions energy: -448.934 where: short stacking energy: -174.237 Base-Backbone interact. energy: -0.001 local terms energy: -155.583658 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.629 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: 311 Temperature: 0.950000 Total energy: -596.093892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.093892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.145537 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.000 local terms energy: -165.637763 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -52.279 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: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -589.915169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.915169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.970658 (E_RNA) where: Base-Base interactions energy: -435.980 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.008 local terms energy: -153.983234 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -50.085 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: 311 Temperature: 1.050000 Total energy: -586.786846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.786846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.061522 (E_RNA) where: Base-Base interactions energy: -424.967 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.290 local terms energy: -162.113671 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -578.892206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.892206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.297071 (E_RNA) where: Base-Base interactions energy: -431.861 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.001 local terms energy: -147.435597 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -562.983067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.983067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.412199 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.489 local terms energy: -142.432127 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -553.815407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.815407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.343312 (E_RNA) where: Base-Base interactions energy: -412.177 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.021 local terms energy: -142.145540 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -544.076848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.076848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.817678 (E_RNA) where: Base-Base interactions energy: -395.299 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.058 local terms energy: -151.348749 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -543.663880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.663880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.296610 (E_RNA) where: Base-Base interactions energy: -414.512 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.005 local terms energy: -129.779954 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -465.238511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.238511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.651492 (E_RNA) where: Base-Base interactions energy: -342.323 where: short stacking energy: -127.195 Base-Backbone interact. energy: -0.396 local terms energy: -124.931938 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 2.413 (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: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -607.629668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.629668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.914086 (E_RNA) where: Base-Base interactions energy: -438.076 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.001 local terms energy: -169.891367 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -600.589313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.589313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.814834 (E_RNA) where: Base-Base interactions energy: -431.652 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.003 local terms energy: -169.159830 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -583.516676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.516676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.539212 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.004 local terms energy: -166.100833 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -585.905702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.905702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.979503 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -165.725 Base-Backbone interact. energy: 0.643 local terms energy: -162.195312 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -586.551277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.551277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.807835 (E_RNA) where: Base-Base interactions energy: -428.520 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.156 local terms energy: -158.131709 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.784 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: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -558.740272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.740272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.956974 (E_RNA) where: Base-Base interactions energy: -417.534 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.009 local terms energy: -142.934152 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -549.320996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.320996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.578776 (E_RNA) where: Base-Base interactions energy: -402.525 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.001 local terms energy: -147.052283 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -540.591469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.591469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.188180 (E_RNA) where: Base-Base interactions energy: -399.283 where: short stacking energy: -150.316 Base-Backbone interact. energy: -0.048 local terms energy: -143.369423 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -479.387243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.387243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.427541 (E_RNA) where: Base-Base interactions energy: -365.666 where: short stacking energy: -128.848 Base-Backbone interact. energy: -0.706 local terms energy: -119.055087 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 6.040 (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: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -535.354276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.354276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.726891 (E_RNA) where: Base-Base interactions energy: -408.413 where: short stacking energy: -155.421 Base-Backbone interact. energy: 0.396 local terms energy: -127.710308 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -606.391598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.391598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.524137 (E_RNA) where: Base-Base interactions energy: -439.184 where: short stacking energy: -173.778 Base-Backbone interact. energy: -0.000 local terms energy: -167.685460 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -587.521268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.521268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.056869 (E_RNA) where: Base-Base interactions energy: -434.321 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.002 local terms energy: -153.733695 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -580.624261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.624261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.734559 (E_RNA) where: Base-Base interactions energy: -428.751 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.002 local terms energy: -151.980904 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -584.674484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.674484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.370520 (E_RNA) where: Base-Base interactions energy: -432.151 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.004 local terms energy: -153.789805 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -578.936719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.936719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.268528 (E_RNA) where: Base-Base interactions energy: -428.229 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.813 local terms energy: -150.227029 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -51.055 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: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -562.531469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.531469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.670734 (E_RNA) where: Base-Base interactions energy: -420.291 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.124 local terms energy: -142.255621 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -48.794 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: 313 Temperature: 1.200000 Total energy: -554.754394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.754394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.901319 (E_RNA) where: Base-Base interactions energy: -410.069 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.008 local terms energy: -144.823943 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -46.689 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: 313 Temperature: 1.250000 Total energy: -554.724279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.724279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.499687 (E_RNA) where: Base-Base interactions energy: -406.423 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.024 local terms energy: -149.052434 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -488.931436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.931436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.384631 (E_RNA) where: Base-Base interactions energy: -363.546 where: short stacking energy: -137.334 Base-Backbone interact. energy: 0.577 local terms energy: -129.415278 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 3.453 (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: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -544.132698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.132698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.784975 (E_RNA) where: Base-Base interactions energy: -399.163 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.003 local terms energy: -145.618669 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -47.019 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: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -602.229930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.229930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.259682 (E_RNA) where: Base-Base interactions energy: -435.312 where: short stacking energy: -174.114 Base-Backbone interact. energy: -0.218 local terms energy: -166.729616 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -52.879 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -594.378994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.378994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.893226 (E_RNA) where: Base-Base interactions energy: -435.075 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.001 local terms energy: -159.817759 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.530 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: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -587.530397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.530397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.892060 (E_RNA) where: Base-Base interactions energy: -424.011 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.000 local terms energy: -163.880609 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -583.540423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.540423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.406589 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.074 local terms energy: -155.381928 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -568.429809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.429809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.655149 (E_RNA) where: Base-Base interactions energy: -418.447 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.001 local terms energy: -150.207045 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -564.377808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.377808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.466068 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.037 local terms energy: -149.961720 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -46.742 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: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -563.066590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.066590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.279288 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -158.165 Base-Backbone interact. energy: 0.172 local terms energy: -152.084206 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -544.499494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.499494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.150547 (E_RNA) where: Base-Base interactions energy: -401.930 where: short stacking energy: -153.580 Base-Backbone interact. energy: -0.028 local terms energy: -143.192804 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -560.744722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.744722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.885440 (E_RNA) where: Base-Base interactions energy: -417.945 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.002 local terms energy: -142.938342 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -469.851295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.851295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.057739 (E_RNA) where: Base-Base interactions energy: -347.611 where: short stacking energy: -126.861 Base-Backbone interact. energy: -0.596 local terms energy: -125.850338 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -599.643486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.643486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.892431 (E_RNA) where: Base-Base interactions energy: -445.947 where: short stacking energy: -174.819 Base-Backbone interact. energy: -0.001 local terms energy: -153.944255 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -594.724670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.724670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.182962 (E_RNA) where: Base-Base interactions energy: -433.178 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.156 local terms energy: -161.848953 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -580.377686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.377686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.235410 (E_RNA) where: Base-Base interactions energy: -424.713 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.002 local terms energy: -156.578801 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -581.736521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.736521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.382076 (E_RNA) where: Base-Base interactions energy: -428.448 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.000 local terms energy: -153.933167 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -48.048 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: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -566.163197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.163197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.582766 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.020 local terms energy: -153.952042 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.012 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: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -566.005189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.005189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.428523 (E_RNA) where: Base-Base interactions energy: -412.011 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.184 local terms energy: -154.233036 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -553.229737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.229737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.455965 (E_RNA) where: Base-Base interactions energy: -408.144 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.011 local terms energy: -145.300894 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -48.260 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: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -553.584006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.847130 (E_RNA) where: Base-Base interactions energy: -411.897 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.014 local terms energy: -146.452977 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.517 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -546.053934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.053934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.542727 (E_RNA) where: Base-Base interactions energy: -402.878 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.003 local terms energy: -143.858760 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -462.335311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.335311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.648146 (E_RNA) where: Base-Base interactions energy: -348.582 where: short stacking energy: -129.210 Base-Backbone interact. energy: 0.198 local terms energy: -116.264199 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -606.748460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.748460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.274889 (E_RNA) where: Base-Base interactions energy: -443.198 where: short stacking energy: -174.188 Base-Backbone interact. energy: -0.156 local terms energy: -163.920970 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.762 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: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -591.983959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.983959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.392553 (E_RNA) where: Base-Base interactions energy: -433.635 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.001 local terms energy: -158.981180 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -592.403400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.403400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.871251 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.001 local terms energy: -162.338973 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -47.765 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: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -584.392905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.392905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.592794 (E_RNA) where: Base-Base interactions energy: -418.396 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.240 local terms energy: -165.956922 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -49.280 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: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -582.480825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.480825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.002515 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.002 local terms energy: -153.200839 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.395 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: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -562.195046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.195046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.663021 (E_RNA) where: Base-Base interactions energy: -413.629 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.001 local terms energy: -149.032430 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -560.924959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.924959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.298025 (E_RNA) where: Base-Base interactions energy: -410.831 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.001 local terms energy: -152.055090 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -546.484589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.484589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.040403 (E_RNA) where: Base-Base interactions energy: -404.405 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.001 local terms energy: -142.634645 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -532.358274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.358274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.688070 (E_RNA) where: Base-Base interactions energy: -401.722 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.364 local terms energy: -133.467439 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.865 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -460.211989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.211989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.782073 (E_RNA) where: Base-Base interactions energy: -349.812 where: short stacking energy: -119.821 Base-Backbone interact. energy: -0.543 local terms energy: -111.426825 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -597.260172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.260172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.418241 (E_RNA) where: Base-Base interactions energy: -437.257 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.204 local terms energy: -159.957800 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -598.810518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.810518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.102660 (E_RNA) where: Base-Base interactions energy: -433.091 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.047 local terms energy: -166.251167 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -592.863758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.863758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.234523 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -171.402 Base-Backbone interact. energy: -0.001 local terms energy: -154.730634 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -47.707 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: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -587.270706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.270706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.809506 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.001 local terms energy: -155.635787 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.372 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -572.372861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.372861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.868800 (E_RNA) where: Base-Base interactions energy: -422.411 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.001 local terms energy: -150.456926 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -569.052743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.052743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.331777 (E_RNA) where: Base-Base interactions energy: -421.946 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.001 local terms energy: -148.178904 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -552.195806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.195806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.781893 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.138 local terms energy: -135.462350 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -48.291 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -542.109299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.109299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.506075 (E_RNA) where: Base-Base interactions energy: -402.737 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.040 local terms energy: -139.729743 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -537.842886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.842886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.832904 (E_RNA) where: Base-Base interactions energy: -402.142 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.002 local terms energy: -138.716806 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -451.667315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.667315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.138686 (E_RNA) where: Base-Base interactions energy: -342.116 where: short stacking energy: -131.494 Base-Backbone interact. energy: 1.301 local terms energy: -114.323998 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 3.471 (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: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -603.991364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.991364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.508847 (E_RNA) where: Base-Base interactions energy: -436.113 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.001 local terms energy: -168.509806 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -597.343430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.343430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.441641 (E_RNA) where: Base-Base interactions energy: -436.615 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.000 local terms energy: -160.825962 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -51.938 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: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -594.352284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.352284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.569590 (E_RNA) where: Base-Base interactions energy: -428.591 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.000 local terms energy: -165.978620 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -572.401852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.401852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.778325 (E_RNA) where: Base-Base interactions energy: -422.412 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.128 local terms energy: -150.238526 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -567.137437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.137437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.325898 (E_RNA) where: Base-Base interactions energy: -422.979 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.001 local terms energy: -144.345530 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -46.427 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: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -573.328058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.328058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.741283 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.094 local terms energy: -146.564166 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -556.389061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.389061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.581250 (E_RNA) where: Base-Base interactions energy: -407.121 where: short stacking energy: -158.174 Base-Backbone interact. energy: 2.979 local terms energy: -153.439337 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 1.192 (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: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -543.625798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.625798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.252760 (E_RNA) where: Base-Base interactions energy: -407.852 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.011 local terms energy: -136.389143 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -48.947 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: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -556.707050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.707050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.375465 (E_RNA) where: Base-Base interactions energy: -404.991 where: short stacking energy: -147.988 Base-Backbone interact. energy: -0.588 local terms energy: -152.293403 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -481.598513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.598513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.807461 (E_RNA) where: Base-Base interactions energy: -345.918 where: short stacking energy: -129.538 Base-Backbone interact. energy: 2.326 local terms energy: -139.215867 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -604.625591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.625591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.770419 (E_RNA) where: Base-Base interactions energy: -439.409 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.031 local terms energy: -165.330559 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -49.448 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -595.351282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.351282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.719612 (E_RNA) where: Base-Base interactions energy: -430.224 where: short stacking energy: -165.890 Base-Backbone interact. energy: 0.340 local terms energy: -165.835434 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -51.994 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: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -589.837850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.837850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.189270 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.000 local terms energy: -161.816252 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -51.316 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: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -575.102273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.102273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.861245 (E_RNA) where: Base-Base interactions energy: -426.696 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.009 local terms energy: -149.156676 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -568.392388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.392388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.600751 (E_RNA) where: Base-Base interactions energy: -422.845 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.002 local terms energy: -145.753413 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -564.422985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.422985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.756300 (E_RNA) where: Base-Base interactions energy: -418.416 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.012 local terms energy: -146.328263 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -552.698612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.698612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.102297 (E_RNA) where: Base-Base interactions energy: -418.519 where: short stacking energy: -158.494 Base-Backbone interact. energy: -0.012 local terms energy: -134.570533 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -48.158 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: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -548.550486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.550486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.334171 (E_RNA) where: Base-Base interactions energy: -404.522 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.015 local terms energy: -144.796901 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -538.662720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.662720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.538401 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -157.059 Base-Backbone interact. energy: 1.671 local terms energy: -139.351509 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -493.899717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.899717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.324294 (E_RNA) where: Base-Base interactions energy: -363.792 where: short stacking energy: -140.618 Base-Backbone interact. energy: -0.794 local terms energy: -130.738819 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -596.449486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.449486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985168 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.003 local terms energy: -159.033201 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -49.745 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: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -601.318312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.318312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.420341 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.158 local terms energy: -161.582966 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -50.503 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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -595.936520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.936520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060179 (E_RNA) where: Base-Base interactions energy: -431.766 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.020 local terms energy: -164.282008 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -580.744956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.744956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.095567 (E_RNA) where: Base-Base interactions energy: -423.339 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.123 local terms energy: -157.632934 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -47.117 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -578.627618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.627618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.826828 (E_RNA) where: Base-Base interactions energy: -424.255 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.123 local terms energy: -154.448744 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -51.299 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: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -560.235148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.235148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.677250 (E_RNA) where: Base-Base interactions energy: -413.169 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.001 local terms energy: -147.506410 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -49.836 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: 320 Temperature: 1.200000 Total energy: -560.418337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.418337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.093253 (E_RNA) where: Base-Base interactions energy: -411.879 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.927 local terms energy: -148.287523 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.406 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: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -528.823540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.823540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.368811 (E_RNA) where: Base-Base interactions energy: -398.479 where: short stacking energy: -148.867 Base-Backbone interact. energy: -0.047 local terms energy: -138.808407 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.965 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -493.277428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.277428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.373374 (E_RNA) where: Base-Base interactions energy: -367.598 where: short stacking energy: -134.738 Base-Backbone interact. energy: -0.032 local terms energy: -128.742651 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 3.096 (S_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: 320 Temperature: 1.350000 Total energy: -535.856132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.856132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.314456 (E_RNA) where: Base-Base interactions energy: -400.230 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.020 local terms energy: -136.064024 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -599.653779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.653779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.281755 (E_RNA) where: Base-Base interactions energy: -434.823 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.047 local terms energy: -165.411743 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -48.795 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: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -599.601087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.601087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.739602 (E_RNA) where: Base-Base interactions energy: -436.857 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.003 local terms energy: -162.879203 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -587.820012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.820012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.184492 (E_RNA) where: Base-Base interactions energy: -425.986 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.295 local terms energy: -161.903798 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -49.889 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: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -580.963369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.963369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.265176 (E_RNA) where: Base-Base interactions energy: -419.389 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.577 local terms energy: -161.299373 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -49.892 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: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -581.034681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.034681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.763814 (E_RNA) where: Base-Base interactions energy: -418.416 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.006 local terms energy: -163.342221 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -550.990281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.990281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.322394 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.006 local terms energy: -132.525908 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -46.010 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: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -548.836006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.836006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.161954 (E_RNA) where: Base-Base interactions energy: -408.316 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.307 local terms energy: -140.539477 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -48.125 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: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -505.167276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.167276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.994767 (E_RNA) where: Base-Base interactions energy: -375.519 where: short stacking energy: -128.564 Base-Backbone interact. energy: -1.763 local terms energy: -131.712782 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -540.788423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.788423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.107806 (E_RNA) where: Base-Base interactions energy: -401.032 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.008 local terms energy: -141.489407 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -541.942318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.942318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.871569 (E_RNA) where: Base-Base interactions energy: -402.418 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.001 local terms energy: -140.452549 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -598.947982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.947982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.171978 (E_RNA) where: Base-Base interactions energy: -433.015 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.321 local terms energy: -165.835691 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -49.416 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: 322 Temperature: 0.950000 Total energy: -585.593499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.593499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.910708 (E_RNA) where: Base-Base interactions energy: -421.100 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.294 local terms energy: -164.516639 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -50.218 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: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -579.345072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.345072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.301361 (E_RNA) where: Base-Base interactions energy: -419.730 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.005 local terms energy: -160.565942 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -51.684 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: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -575.096255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.096255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.637068 (E_RNA) where: Base-Base interactions energy: -434.364 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.006 local terms energy: -141.266736 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -46.660 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: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -573.330019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.330019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.633462 (E_RNA) where: Base-Base interactions energy: -420.999 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.571 local terms energy: -152.063761 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -46.831 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: 322 Temperature: 1.150000 Total energy: -547.635939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.635939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.062043 (E_RNA) where: Base-Base interactions energy: -407.325 where: short stacking energy: -152.238 Base-Backbone interact. energy: -0.005 local terms energy: -140.732551 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -547.553969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.553969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.151427 (E_RNA) where: Base-Base interactions energy: -399.564 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.010 local terms energy: -148.576851 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -497.378923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.378923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.401803 (E_RNA) where: Base-Base interactions energy: -366.812 where: short stacking energy: -142.392 Base-Backbone interact. energy: 0.535 local terms energy: -133.125083 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -542.373719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.373719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.739760 (E_RNA) where: Base-Base interactions energy: -401.428 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.598 local terms energy: -140.713475 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -535.061983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.061983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.352240 (E_RNA) where: Base-Base interactions energy: -409.321 where: short stacking energy: -154.752 Base-Backbone interact. energy: -0.126 local terms energy: -125.904959 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -599.988886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.988886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.174085 (E_RNA) where: Base-Base interactions energy: -438.238 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.241 local terms energy: -162.576258 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -591.467391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.467391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.739811 (E_RNA) where: Base-Base interactions energy: -426.755 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.002 local terms energy: -164.982439 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -47.560 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: 323 Temperature: 1.000000 Total energy: -594.896272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.896272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.327796 (E_RNA) where: Base-Base interactions energy: -434.523 where: short stacking energy: -163.956 Base-Backbone interact. energy: 0.395 local terms energy: -161.200290 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.691 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: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -582.254174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.254174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.615228 (E_RNA) where: Base-Base interactions energy: -427.483 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.001 local terms energy: -155.311393 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -571.072539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.072539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.496945 (E_RNA) where: Base-Base interactions energy: -417.933 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.211 local terms energy: -153.353493 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -564.614015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.614015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.160693 (E_RNA) where: Base-Base interactions energy: -422.526 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.003 local terms energy: -142.631826 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -45.823 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: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -537.884310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.884310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.557623 (E_RNA) where: Base-Base interactions energy: -405.707 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.003 local terms energy: -132.848266 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -44.762 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: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -547.615944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.615944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.845590 (E_RNA) where: Base-Base interactions energy: -411.789 where: short stacking energy: -156.612 Base-Backbone interact. energy: -0.001 local terms energy: -136.732975 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -498.650528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.650528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.236987 (E_RNA) where: Base-Base interactions energy: -374.171 where: short stacking energy: -126.743 Base-Backbone interact. energy: -0.161 local terms energy: -124.905087 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -9.882 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -38.439 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: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -525.098137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.098137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.564723 (E_RNA) where: Base-Base interactions energy: -397.307 where: short stacking energy: -153.867 Base-Backbone interact. energy: -0.372 local terms energy: -127.886140 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -45.643 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: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -594.056957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.056957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.652356 (E_RNA) where: Base-Base interactions energy: -426.355 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.158 local terms energy: -168.139190 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -593.011754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.011754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.423674 (E_RNA) where: Base-Base interactions energy: -429.515 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.044 local terms energy: -163.864975 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -49.579 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: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -585.865659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.865659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.202282 (E_RNA) where: Base-Base interactions energy: -433.370 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.174 local terms energy: -152.658561 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -47.514 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: 324 Temperature: 1.050000 Total energy: -586.335663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.335663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.537845 (E_RNA) where: Base-Base interactions energy: -432.170 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.001 local terms energy: -154.366814 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -569.818277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.818277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.977809 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.578 local terms energy: -151.837920 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -49.049 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: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -574.991821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.991821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.462271 (E_RNA) where: Base-Base interactions energy: -420.165 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.160 local terms energy: -155.136524 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -559.005204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.005204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.407726 (E_RNA) where: Base-Base interactions energy: -407.569 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.000 local terms energy: -151.929509 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -534.906774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.906774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.750553 (E_RNA) where: Base-Base interactions energy: -400.107 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.014 local terms energy: -135.629393 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -546.342011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.342011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.669132 (E_RNA) where: Base-Base interactions energy: -407.853 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.003 local terms energy: -138.812904 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -484.568022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.568022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.820995 (E_RNA) where: Base-Base interactions energy: -364.904 where: short stacking energy: -140.882 Base-Backbone interact. energy: 0.217 local terms energy: -122.134139 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -593.351969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.351969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.566297 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -174.914 Base-Backbone interact. energy: -0.002 local terms energy: -152.486213 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -594.141086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.141086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.416474 (E_RNA) where: Base-Base interactions energy: -429.857 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.001 local terms energy: -164.559051 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -50.322 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: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -588.636957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.636957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.932593 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.003 local terms energy: -154.259436 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -47.474 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: 325 Temperature: 1.050000 Total energy: -581.236312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.236312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.627079 (E_RNA) where: Base-Base interactions energy: -428.390 where: short stacking energy: -165.547 Base-Backbone interact. energy: 4.056 local terms energy: -157.674573 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -578.878576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.878576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.191601 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.001 local terms energy: -149.546978 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -576.552551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.552551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.146831 (E_RNA) where: Base-Base interactions energy: -426.031 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.001 local terms energy: -152.034558 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -554.760622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.760622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.075135 (E_RNA) where: Base-Base interactions energy: -415.332 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.002 local terms energy: -139.741671 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -48.230 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: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -560.278416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.278416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.885135 (E_RNA) where: Base-Base interactions energy: -412.903 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.001 local terms energy: -147.981949 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -547.740770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.740770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.777001 (E_RNA) where: Base-Base interactions energy: -400.090 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.001 local terms energy: -148.806084 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -473.427881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.427881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.454305 (E_RNA) where: Base-Base interactions energy: -353.103 where: short stacking energy: -132.088 Base-Backbone interact. energy: 0.017 local terms energy: -126.367913 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -605.944814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.944814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.205057 (E_RNA) where: Base-Base interactions energy: -438.696 where: short stacking energy: -173.825 Base-Backbone interact. energy: -0.002 local terms energy: -167.766100 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -585.842179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.842179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.141980 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.001 local terms energy: -156.116664 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -48.591 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: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -586.100334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.100334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.517204 (E_RNA) where: Base-Base interactions energy: -422.735 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.002 local terms energy: -163.779952 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -583.052567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.052567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.244954 (E_RNA) where: Base-Base interactions energy: -421.626 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.152 local terms energy: -161.898270 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -577.104445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.104445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.304303 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.001 local terms energy: -151.807227 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -572.464472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.464472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.666230 (E_RNA) where: Base-Base interactions energy: -415.314 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.033 local terms energy: -157.319163 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -550.381508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.381508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.972444 (E_RNA) where: Base-Base interactions energy: -400.084 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.001 local terms energy: -150.887677 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -48.443 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: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -547.439675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.439675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.900895 (E_RNA) where: Base-Base interactions energy: -396.755 where: short stacking energy: -154.206 Base-Backbone interact. energy: -0.008 local terms energy: -151.138177 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -48.436 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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -551.788786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.788786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.245335 (E_RNA) where: Base-Base interactions energy: -400.729 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.380 local terms energy: -151.135771 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -47.464 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: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -462.670940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.670940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.929196 (E_RNA) where: Base-Base interactions energy: -354.486 where: short stacking energy: -126.255 Base-Backbone interact. energy: 0.519 local terms energy: -111.699287 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -605.806572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.806572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.946311 (E_RNA) where: Base-Base interactions energy: -439.446 where: short stacking energy: -174.855 Base-Backbone interact. energy: -0.001 local terms energy: -166.921425 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -600.102154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.102154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.437195 (E_RNA) where: Base-Base interactions energy: -440.241 where: short stacking energy: -173.311 Base-Backbone interact. energy: -0.411 local terms energy: -159.831614 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -588.665763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.665763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.822422 (E_RNA) where: Base-Base interactions energy: -425.805 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.006 local terms energy: -163.011861 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -591.243060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.243060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.440655 (E_RNA) where: Base-Base interactions energy: -432.997 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.001 local terms energy: -160.428359 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -569.405280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.405280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.500496 (E_RNA) where: Base-Base interactions energy: -416.321 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.003 local terms energy: -153.176350 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -563.530672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.530672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.497398 (E_RNA) where: Base-Base interactions energy: -400.871 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.001 local terms energy: -163.625506 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -564.904760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.904760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.343328 (E_RNA) where: Base-Base interactions energy: -412.860 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.632 local terms energy: -151.851829 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -550.907996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.907996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.860858 (E_RNA) where: Base-Base interactions energy: -405.055 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.005 local terms energy: -146.800765 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -543.360906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.360906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.535450 (E_RNA) where: Base-Base interactions energy: -400.552 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.001 local terms energy: -143.982128 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -457.720380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.720380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.867505 (E_RNA) where: Base-Base interactions energy: -350.761 where: short stacking energy: -131.616 Base-Backbone interact. energy: 0.880 local terms energy: -112.795619 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -599.121972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.121972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.483597 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -171.104 Base-Backbone interact. energy: -0.002 local terms energy: -164.402845 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -51.769 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: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -597.479707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.479707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.742294 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.039 local terms energy: -161.011448 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.963 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: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -585.270534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.270534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.163145 (E_RNA) where: Base-Base interactions energy: -418.510 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.001 local terms energy: -169.024891 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -582.284919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.284919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.604635 (E_RNA) where: Base-Base interactions energy: -437.300 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.001 local terms energy: -145.303479 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -581.519828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.519828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.200306 (E_RNA) where: Base-Base interactions energy: -429.579 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.122 local terms energy: -152.499360 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -50.315 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: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -570.420310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.420310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.065921 (E_RNA) where: Base-Base interactions energy: -421.451 where: short stacking energy: -169.329 Base-Backbone interact. energy: 0.360 local terms energy: -149.974753 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -562.434799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.434799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.881843 (E_RNA) where: Base-Base interactions energy: -418.106 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.631 local terms energy: -144.145009 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -48.937 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: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -561.385519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.385519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.706699 (E_RNA) where: Base-Base interactions energy: -411.374 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.008 local terms energy: -150.324486 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -550.100008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.100008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.494015 (E_RNA) where: Base-Base interactions energy: -407.658 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.015 local terms energy: -142.820505 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -441.963877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.963877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.598733 (E_RNA) where: Base-Base interactions energy: -337.167 where: short stacking energy: -124.516 Base-Backbone interact. energy: 0.640 local terms energy: -115.071201 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -599.402166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.402166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.596555 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.042 local terms energy: -159.898627 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.194 (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: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -600.065032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.065032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.432520 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -171.365 Base-Backbone interact. energy: -0.000 local terms energy: -168.975103 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -51.271 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: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -594.746937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.746937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.110508 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -170.449 Base-Backbone interact. energy: -0.012 local terms energy: -163.918654 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -49.904 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: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -576.388049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.388049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.416200 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.002 local terms energy: -147.900099 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -48.841 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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -573.330136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.330136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.526588 (E_RNA) where: Base-Base interactions energy: -421.913 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.126 local terms energy: -151.487383 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.432 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: 329 Temperature: 1.150000 Total energy: -564.158429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.158429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.284928 (E_RNA) where: Base-Base interactions energy: -411.254 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.173 local terms energy: -152.857882 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -47.495 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: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -553.691773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.691773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.333208 (E_RNA) where: Base-Base interactions energy: -405.262 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.004 local terms energy: -149.155338 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -558.925773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.925773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.077914 (E_RNA) where: Base-Base interactions energy: -413.818 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.010 local terms energy: -145.250285 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -49.362 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: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -530.396163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.396163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.295292 (E_RNA) where: Base-Base interactions energy: -394.543 where: short stacking energy: -151.772 Base-Backbone interact. energy: -0.005 local terms energy: -136.746762 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -444.534448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.534448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.545513 (E_RNA) where: Base-Base interactions energy: -346.057 where: short stacking energy: -118.842 Base-Backbone interact. energy: -2.094 local terms energy: -104.596564 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 8.011 (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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -604.276393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.276393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.776239 (E_RNA) where: Base-Base interactions energy: -440.097 where: short stacking energy: -174.124 Base-Backbone interact. energy: -0.001 local terms energy: -166.549049 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -589.059015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.059015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.438622 (E_RNA) where: Base-Base interactions energy: -428.651 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.001 local terms energy: -161.104249 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -592.629588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.629588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.719161 (E_RNA) where: Base-Base interactions energy: -436.182 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.001 local terms energy: -157.115076 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -571.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.753702 (E_RNA) where: Base-Base interactions energy: -423.048 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.002 local terms energy: -148.702858 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -48.026 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: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -568.978520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.978520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.181150 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.047 local terms energy: -144.368496 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -573.546964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.546964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.821469 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.289 local terms energy: -145.971996 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -564.839601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.839601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.402850 (E_RNA) where: Base-Base interactions energy: -402.106 where: short stacking energy: -149.523 Base-Backbone interact. energy: -0.162 local terms energy: -163.300367 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -555.475145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.475145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.982823 (E_RNA) where: Base-Base interactions energy: -415.784 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.003 local terms energy: -140.195450 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -49.239 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: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -534.701615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.701615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.519959 (E_RNA) where: Base-Base interactions energy: -396.068 where: short stacking energy: -155.161 Base-Backbone interact. energy: -0.588 local terms energy: -138.863303 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -451.855653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.855653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.940794 (E_RNA) where: Base-Base interactions energy: -336.250 where: short stacking energy: -122.847 Base-Backbone interact. energy: -0.459 local terms energy: -121.829538 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -605.852244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.852244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.251843 (E_RNA) where: Base-Base interactions energy: -443.698 where: short stacking energy: -173.660 Base-Backbone interact. energy: -0.172 local terms energy: -162.381738 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -49.328 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: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -593.258740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.258740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.666179 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.001 local terms energy: -163.100750 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -49.546 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: 331 Temperature: 1.000000 Total energy: -589.566457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.566457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.935142 (E_RNA) where: Base-Base interactions energy: -427.739 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.054 local terms energy: -162.142117 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -579.961514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.961514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.336688 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.001 local terms energy: -152.822211 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -49.107 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: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -565.407381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.407381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.831263 (E_RNA) where: Base-Base interactions energy: -419.194 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.073 local terms energy: -146.564396 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -565.020263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.020263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.574805 (E_RNA) where: Base-Base interactions energy: -421.824 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.007 local terms energy: -143.744169 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -563.451543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.451543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.041371 (E_RNA) where: Base-Base interactions energy: -416.530 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.002 local terms energy: -147.509161 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -555.606258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.606258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.019334 (E_RNA) where: Base-Base interactions energy: -409.814 where: short stacking energy: -155.098 Base-Backbone interact. energy: -0.294 local terms energy: -145.912086 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -530.592745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.592745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.922436 (E_RNA) where: Base-Base interactions energy: -404.101 where: short stacking energy: -153.536 Base-Backbone interact. energy: -0.787 local terms energy: -126.033921 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -440.449721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.449721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.685291 (E_RNA) where: Base-Base interactions energy: -334.220 where: short stacking energy: -124.039 Base-Backbone interact. energy: -0.361 local terms energy: -115.999761 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 9.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -603.839823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.839823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.988143 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -168.242 Base-Backbone interact. energy: 0.529 local terms energy: -168.061129 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -605.523532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.523532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.620494 (E_RNA) where: Base-Base interactions energy: -438.208 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.045 local terms energy: -167.366978 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -51.580 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: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -588.448494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.448494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.102980 (E_RNA) where: Base-Base interactions energy: -429.409 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.001 local terms energy: -159.693301 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -574.419951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.419951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.694382 (E_RNA) where: Base-Base interactions energy: -425.813 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.002 local terms energy: -149.713548 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -562.836696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.836696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.150222 (E_RNA) where: Base-Base interactions energy: -412.976 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.014 local terms energy: -150.160669 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -573.116533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.116533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.116533 (E_RNA) where: Base-Base interactions energy: -436.856 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.002 local terms energy: -136.258496 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -556.738500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.738500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.877252 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.307 local terms energy: -146.825210 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -547.882516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.882516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.537950 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.016 local terms energy: -143.928335 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -528.569246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.569246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.357239 (E_RNA) where: Base-Base interactions energy: -397.846 where: short stacking energy: -151.878 Base-Backbone interact. energy: -0.589 local terms energy: -130.922794 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -431.864510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.864510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.571530 (E_RNA) where: Base-Base interactions energy: -313.604 where: short stacking energy: -109.152 Base-Backbone interact. energy: -0.065 local terms energy: -121.242679 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -28.409 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -599.655343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.655343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.845403 (E_RNA) where: Base-Base interactions energy: -430.019 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.216 local terms energy: -170.086816 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -599.212930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.212930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.681633 (E_RNA) where: Base-Base interactions energy: -435.899 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.077 local terms energy: -163.706342 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -587.248264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.705222 (E_RNA) where: Base-Base interactions energy: -433.137 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.001 local terms energy: -154.566998 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -51.545 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: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -580.081137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.081137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.188635 (E_RNA) where: Base-Base interactions energy: -435.867 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.005 local terms energy: -144.830304 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -576.125419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.125419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.231707 (E_RNA) where: Base-Base interactions energy: -419.055 where: short stacking energy: -162.323 Base-Backbone interact. energy: -0.001 local terms energy: -157.175853 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -49.963 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: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -571.462262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.462262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.825223 (E_RNA) where: Base-Base interactions energy: -417.889 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.239 local terms energy: -153.697752 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -47.822 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: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -556.835031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.835031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.546272 (E_RNA) where: Base-Base interactions energy: -403.618 where: short stacking energy: -150.405 Base-Backbone interact. energy: -0.002 local terms energy: -153.926736 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -553.949667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.949667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.268656 (E_RNA) where: Base-Base interactions energy: -413.175 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.095 local terms energy: -140.998128 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -537.857352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.857352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.428610 (E_RNA) where: Base-Base interactions energy: -402.604 where: short stacking energy: -156.348 Base-Backbone interact. energy: -0.053 local terms energy: -135.771002 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -44.551 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: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -449.458481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.458481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.021649 (E_RNA) where: Base-Base interactions energy: -329.995 where: short stacking energy: -110.920 Base-Backbone interact. energy: -0.234 local terms energy: -122.791880 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -602.005160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.005160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.196757 (E_RNA) where: Base-Base interactions energy: -440.563 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.001 local terms energy: -161.923686 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -593.024699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.024699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.303569 (E_RNA) where: Base-Base interactions energy: -431.688 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.041 local terms energy: -161.573812 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -591.085852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.085852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.291048 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.290 local terms energy: -155.954453 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -590.270693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.270693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.599802 (E_RNA) where: Base-Base interactions energy: -434.832 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.491 local terms energy: -155.276392 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -565.375293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.375293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.009685 (E_RNA) where: Base-Base interactions energy: -414.394 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.057 local terms energy: -151.558864 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -49.593 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: 334 Temperature: 1.150000 Total energy: -565.572069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.572069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.802066 (E_RNA) where: Base-Base interactions energy: -426.717 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.023 local terms energy: -139.062313 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -49.849 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: 334 Temperature: 1.200000 Total energy: -536.885449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.885449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.176400 (E_RNA) where: Base-Base interactions energy: -404.759 where: short stacking energy: -154.683 Base-Backbone interact. energy: -0.019 local terms energy: -132.398566 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -44.527 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: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -555.443546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.443546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.616760 (E_RNA) where: Base-Base interactions energy: -415.790 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.002 local terms energy: -139.824345 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -47.418 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: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -518.468262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.468262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.067164 (E_RNA) where: Base-Base interactions energy: -377.450 where: short stacking energy: -142.022 Base-Backbone interact. energy: -0.016 local terms energy: -142.601138 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -46.188 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: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -460.828669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.828669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.092264 (E_RNA) where: Base-Base interactions energy: -347.663 where: short stacking energy: -127.859 Base-Backbone interact. energy: 3.481 local terms energy: -119.910994 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -593.958676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.958676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.394807 (E_RNA) where: Base-Base interactions energy: -439.424 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.291 local terms energy: -154.680054 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -591.555970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.555970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.812803 (E_RNA) where: Base-Base interactions energy: -434.972 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.043 local terms energy: -156.797849 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -595.357138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.357138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.659827 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.002 local terms energy: -165.739225 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -575.170563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.170563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.458573 (E_RNA) where: Base-Base interactions energy: -426.493 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.001 local terms energy: -149.454459 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -573.993183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.512525 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.003 local terms energy: -151.858812 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -549.175862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.175862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.529729 (E_RNA) where: Base-Base interactions energy: -400.902 where: short stacking energy: -151.244 Base-Backbone interact. energy: -0.007 local terms energy: -148.621059 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -46.140 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: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -569.852322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.852322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321469 (E_RNA) where: Base-Base interactions energy: -419.282 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.001 local terms energy: -151.191441 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -539.098125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.098125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.116397 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.007 local terms energy: -141.898100 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -45.190 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: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -548.438278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.438278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.818917 (E_RNA) where: Base-Base interactions energy: -408.193 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.008 local terms energy: -140.617381 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -469.309586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.309586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.224893 (E_RNA) where: Base-Base interactions energy: -345.636 where: short stacking energy: -133.256 Base-Backbone interact. energy: -0.206 local terms energy: -126.382449 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -598.667643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.667643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.879962 (E_RNA) where: Base-Base interactions energy: -439.808 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.001 local terms energy: -162.635960 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.565 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -590.226679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.226679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.530419 (E_RNA) where: Base-Base interactions energy: -432.191 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.492 local terms energy: -157.846916 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.155 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: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -592.567983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.567983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.746652 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -173.100 Base-Backbone interact. energy: -0.001 local terms energy: -160.099036 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -582.130092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.130092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.521972 (E_RNA) where: Base-Base interactions energy: -423.032 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.006 local terms energy: -159.484545 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -575.383320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.383320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.781695 (E_RNA) where: Base-Base interactions energy: -415.906 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.003 local terms energy: -159.872864 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -562.898877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.898877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.420808 (E_RNA) where: Base-Base interactions energy: -422.425 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.002 local terms energy: -140.993955 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -49.478 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: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -565.146986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.146986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.588866 (E_RNA) where: Base-Base interactions energy: -413.775 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.323 local terms energy: -151.490231 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -50.522 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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -533.280584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.280584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.857828 (E_RNA) where: Base-Base interactions energy: -391.864 where: short stacking energy: -145.595 Base-Backbone interact. energy: -0.325 local terms energy: -141.669313 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -43.076 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: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -552.411245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.411245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.029594 (E_RNA) where: Base-Base interactions energy: -411.929 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.004 local terms energy: -141.096936 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -484.406619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.406619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.105712 (E_RNA) where: Base-Base interactions energy: -366.534 where: short stacking energy: -132.716 Base-Backbone interact. energy: 0.284 local terms energy: -118.856439 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -40.775 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: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -598.797152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.797152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.230955 (E_RNA) where: Base-Base interactions energy: -435.842 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.331 local terms energy: -163.058729 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -48.987 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: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -596.596885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.596885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.990951 (E_RNA) where: Base-Base interactions energy: -429.081 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.289 local terms energy: -167.620804 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -52.276 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: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -577.917299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.917299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.427916 (E_RNA) where: Base-Base interactions energy: -431.716 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.159 local terms energy: -147.046187 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -579.410715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.410715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.798179 (E_RNA) where: Base-Base interactions energy: -425.886 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.000 local terms energy: -153.911558 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -577.260961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.260961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.619940 (E_RNA) where: Base-Base interactions energy: -418.711 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.001 local terms energy: -158.907767 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -565.356848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.356848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.308335 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.004 local terms energy: -155.742793 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.951 (S_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: 337 Temperature: 1.200000 Total energy: -553.789075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.789075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.070181 (E_RNA) where: Base-Base interactions energy: -404.614 where: short stacking energy: -154.732 Base-Backbone interact. energy: -0.194 local terms energy: -149.262406 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -556.691349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.691349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.118204 (E_RNA) where: Base-Base interactions energy: -412.316 where: short stacking energy: -152.903 Base-Backbone interact. energy: -0.415 local terms energy: -144.387041 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -536.538374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.538374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.619783 (E_RNA) where: Base-Base interactions energy: -393.021 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.006 local terms energy: -145.223134 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -475.715187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.715187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.418955 (E_RNA) where: Base-Base interactions energy: -369.414 where: short stacking energy: -134.306 Base-Backbone interact. energy: 0.633 local terms energy: -108.637797 where: bonds (distance) C4'-P energy: -9.054 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -599.560230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.560230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.035242 (E_RNA) where: Base-Base interactions energy: -429.229 where: short stacking energy: -172.717 Base-Backbone interact. energy: -0.001 local terms energy: -170.805866 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -595.434328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.563343 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.002 local terms energy: -159.532337 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -591.657920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.657920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.062031 (E_RNA) where: Base-Base interactions energy: -424.790 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.321 local terms energy: -166.951040 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -582.387379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.387379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.128515 (E_RNA) where: Base-Base interactions energy: -427.513 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.002 local terms energy: -155.613819 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -578.342829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.342829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.546235 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.005 local terms energy: -159.138083 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -559.119479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.119479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.956792 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.001 local terms energy: -139.857547 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -571.141494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.141494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.818935 (E_RNA) where: Base-Base interactions energy: -414.790 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.005 local terms energy: -157.023531 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -545.100235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.100235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.499362 (E_RNA) where: Base-Base interactions energy: -396.605 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.004 local terms energy: -148.890197 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -547.894254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.894254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.293262 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -157.111 Base-Backbone interact. energy: -0.048 local terms energy: -133.750352 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -477.153553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.153553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.553803 (E_RNA) where: Base-Base interactions energy: -358.301 where: short stacking energy: -129.297 Base-Backbone interact. energy: -0.286 local terms energy: -123.966581 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -606.212334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.212334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.435184 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -175.281 Base-Backbone interact. energy: -0.123 local terms energy: -166.639132 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -52.114 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: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -588.413427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.413427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.721981 (E_RNA) where: Base-Base interactions energy: -427.179 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.020 local terms energy: -161.522586 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -50.174 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: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -587.785232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.785232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.113940 (E_RNA) where: Base-Base interactions energy: -427.920 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.042 local terms energy: -160.152369 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -51.143 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: 339 Temperature: 1.050000 Total energy: -577.678652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.678652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.031455 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.001 local terms energy: -156.265849 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -562.266466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.266466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.423330 (E_RNA) where: Base-Base interactions energy: -425.823 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.001 local terms energy: -137.640679 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -567.811800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.121580 (E_RNA) where: Base-Base interactions energy: -406.464 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.005 local terms energy: -161.652794 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -563.140164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.140164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.367033 (E_RNA) where: Base-Base interactions energy: -421.603 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.001 local terms energy: -141.763137 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -555.959927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.959927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.585363 (E_RNA) where: Base-Base interactions energy: -412.814 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.001 local terms energy: -143.770427 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -50.026 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: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -538.953817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.953817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.411981 (E_RNA) where: Base-Base interactions energy: -402.796 where: short stacking energy: -151.502 Base-Backbone interact. energy: -0.058 local terms energy: -136.557711 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -462.474904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.474904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.139295 (E_RNA) where: Base-Base interactions energy: -357.439 where: short stacking energy: -130.458 Base-Backbone interact. energy: -0.631 local terms energy: -107.069381 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -602.761675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.761675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.157917 (E_RNA) where: Base-Base interactions energy: -440.991 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.494 local terms energy: -161.672478 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -594.249379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.249379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.534886 (E_RNA) where: Base-Base interactions energy: -432.685 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.002 local terms energy: -162.780790 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -589.553547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.553547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.656665 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.001 local terms energy: -154.118940 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -579.479944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.479944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.265785 (E_RNA) where: Base-Base interactions energy: -432.710 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.007 local terms energy: -150.039193 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.490 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -570.361533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.361533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.845073 (E_RNA) where: Base-Base interactions energy: -411.456 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.005 local terms energy: -159.384747 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -49.861 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: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -559.880924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.880924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.434546 (E_RNA) where: Base-Base interactions energy: -408.497 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.212 local terms energy: -151.724966 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -554.658948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.658948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.300133 (E_RNA) where: Base-Base interactions energy: -404.347 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.009 local terms energy: -151.305652 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -553.501035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.501035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.457032 (E_RNA) where: Base-Base interactions energy: -412.894 where: short stacking energy: -151.283 Base-Backbone interact. energy: -0.002 local terms energy: -141.560289 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -528.643050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.643050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.067836 (E_RNA) where: Base-Base interactions energy: -397.083 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.034 local terms energy: -132.950200 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -492.381896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.381896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.800058 (E_RNA) where: Base-Base interactions energy: -369.021 where: short stacking energy: -139.356 Base-Backbone interact. energy: -0.949 local terms energy: -127.829768 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -608.509250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.509250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.048630 (E_RNA) where: Base-Base interactions energy: -443.061 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.001 local terms energy: -165.986298 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -49.007 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: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -598.183789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.183789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.491521 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.000 local terms energy: -165.894443 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -50.147 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: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -585.437693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.437693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.925028 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.001 local terms energy: -157.919815 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -579.929840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.929840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.292386 (E_RNA) where: Base-Base interactions energy: -425.543 where: short stacking energy: -164.929 Base-Backbone interact. energy: 0.475 local terms energy: -155.224149 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -564.858076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.858076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.103146 (E_RNA) where: Base-Base interactions energy: -409.761 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.006 local terms energy: -155.336276 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -560.377335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.377335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.773861 (E_RNA) where: Base-Base interactions energy: -404.375 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.002 local terms energy: -156.396706 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -559.371581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.371581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.111085 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.008 local terms energy: -155.844782 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -545.025661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.025661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.221277 (E_RNA) where: Base-Base interactions energy: -405.829 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.050 local terms energy: -139.342039 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -48.076 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: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -529.244339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.244339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.143008 (E_RNA) where: Base-Base interactions energy: -399.494 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.015 local terms energy: -130.634181 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -496.727099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.727099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.103228 (E_RNA) where: Base-Base interactions energy: -363.310 where: short stacking energy: -137.999 Base-Backbone interact. energy: 6.008 local terms energy: -139.801353 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -601.792563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.792563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.878021 (E_RNA) where: Base-Base interactions energy: -434.814 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.001 local terms energy: -167.063588 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -599.220837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.220837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.305709 (E_RNA) where: Base-Base interactions energy: -431.930 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.005 local terms energy: -167.370701 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -584.145977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.145977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.623415 (E_RNA) where: Base-Base interactions energy: -424.787 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.002 local terms energy: -159.834354 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -47.462 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: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -581.517807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.517807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.776737 (E_RNA) where: Base-Base interactions energy: -424.845 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.001 local terms energy: -156.930802 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -573.834191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.834191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.192676 (E_RNA) where: Base-Base interactions energy: -432.753 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.001 local terms energy: -141.438765 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -568.207108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.207108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.703964 (E_RNA) where: Base-Base interactions energy: -423.507 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.296 local terms energy: -145.466097 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -552.398812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.398812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.937656 (E_RNA) where: Base-Base interactions energy: -409.820 where: short stacking energy: -153.782 Base-Backbone interact. energy: -0.001 local terms energy: -143.117093 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -45.652 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: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -557.088501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.088501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.392348 (E_RNA) where: Base-Base interactions energy: -427.279 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.006 local terms energy: -130.224008 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -524.677114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.677114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.181865 (E_RNA) where: Base-Base interactions energy: -387.467 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.053 local terms energy: -137.660970 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -488.136756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.136756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.464632 (E_RNA) where: Base-Base interactions energy: -361.306 where: short stacking energy: -134.197 Base-Backbone interact. energy: 0.183 local terms energy: -128.341894 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -608.461417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.461417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.821324 (E_RNA) where: Base-Base interactions energy: -436.917 where: short stacking energy: -174.016 Base-Backbone interact. energy: -0.156 local terms energy: -171.748531 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -51.695 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: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -601.795948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.795948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.009864 (E_RNA) where: Base-Base interactions energy: -439.662 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.449 local terms energy: -161.898511 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -583.558752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.558752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.945426 (E_RNA) where: Base-Base interactions energy: -423.831 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.575 local terms energy: -160.364048 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -588.411254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.411254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.660552 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.001 local terms energy: -155.876828 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -571.324744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.324744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.701257 (E_RNA) where: Base-Base interactions energy: -423.764 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.001 local terms energy: -148.001378 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -564.050227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.050227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.763576 (E_RNA) where: Base-Base interactions energy: -416.311 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.041 local terms energy: -148.411378 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -556.793393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.793393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.421590 (E_RNA) where: Base-Base interactions energy: -408.665 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.027 local terms energy: -148.769190 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -552.025205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.025205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.316002 (E_RNA) where: Base-Base interactions energy: -410.465 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.065 local terms energy: -141.786430 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -555.555577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.555577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.186741 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -154.395 Base-Backbone interact. energy: -0.012 local terms energy: -142.794921 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -475.416391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.416391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.504598 (E_RNA) where: Base-Base interactions energy: -358.187 where: short stacking energy: -132.928 Base-Backbone interact. energy: -0.424 local terms energy: -119.893960 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -605.495503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.495503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.977973 (E_RNA) where: Base-Base interactions energy: -434.299 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.043 local terms energy: -171.635561 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -49.399 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: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -598.433500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.433500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.934284 (E_RNA) where: Base-Base interactions energy: -434.935 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.000 local terms energy: -163.998701 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -581.350727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.350727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.496714 (E_RNA) where: Base-Base interactions energy: -427.168 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.008 local terms energy: -154.321209 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -576.857519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.857519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968308 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.002 local terms energy: -146.912042 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -573.250248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.250248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.758740 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.003 local terms energy: -134.317256 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -561.123378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.123378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.531561 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.813 local terms energy: -151.409207 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -563.139131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.139131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.719108 (E_RNA) where: Base-Base interactions energy: -413.281 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.003 local terms energy: -150.435295 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -561.694295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.694295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.092751 (E_RNA) where: Base-Base interactions energy: -410.666 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.216 local terms energy: -151.210254 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -49.191 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: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -534.215799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.215799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.758312 (E_RNA) where: Base-Base interactions energy: -391.861 where: short stacking energy: -145.774 Base-Backbone interact. energy: -0.043 local terms energy: -142.853776 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -43.056 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -479.204066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.204066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.478354 (E_RNA) where: Base-Base interactions energy: -364.256 where: short stacking energy: -130.025 Base-Backbone interact. energy: 3.811 local terms energy: -122.033633 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 3.274 (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: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -609.358190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.358190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.831994 (E_RNA) where: Base-Base interactions energy: -438.453 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.000 local terms energy: -171.378580 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -49.273 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: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -590.267972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.267972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.385442 (E_RNA) where: Base-Base interactions energy: -441.003 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.001 local terms energy: -149.381217 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.700 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -590.816426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.816426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.277938 (E_RNA) where: Base-Base interactions energy: -425.974 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.241 local terms energy: -165.063278 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -51.621 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: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -579.839283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.839283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.306060 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.002 local terms energy: -151.339302 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -569.215170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.215170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.614063 (E_RNA) where: Base-Base interactions energy: -423.236 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.002 local terms energy: -146.376158 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -558.868924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.868924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.172150 (E_RNA) where: Base-Base interactions energy: -408.214 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.002 local terms energy: -150.955979 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -554.273115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.273115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.434883 (E_RNA) where: Base-Base interactions energy: -418.120 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.001 local terms energy: -137.313576 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -548.305786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.305786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.307805 (E_RNA) where: Base-Base interactions energy: -408.702 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.491 local terms energy: -140.114773 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -541.096703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.096703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.625263 (E_RNA) where: Base-Base interactions energy: -398.974 where: short stacking energy: -151.767 Base-Backbone interact. energy: -0.952 local terms energy: -141.698994 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -48.018 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: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -482.805211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.805211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.822292 (E_RNA) where: Base-Base interactions energy: -351.549 where: short stacking energy: -133.400 Base-Backbone interact. energy: 0.818 local terms energy: -135.090468 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -596.910945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.910945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.367974 (E_RNA) where: Base-Base interactions energy: -437.783 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.001 local terms energy: -161.345171 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -596.751475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.751475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.217615 (E_RNA) where: Base-Base interactions energy: -430.954 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.001 local terms energy: -167.021465 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -585.846670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.846670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.277079 (E_RNA) where: Base-Base interactions energy: -429.623 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.001 local terms energy: -156.652817 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -47.646 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: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -584.068099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.068099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.389638 (E_RNA) where: Base-Base interactions energy: -429.186 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.005 local terms energy: -155.199349 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -560.501453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.501453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.174302 (E_RNA) where: Base-Base interactions energy: -413.104 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.159 local terms energy: -147.910988 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -564.959711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.959711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.307297 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.002 local terms energy: -145.175725 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -550.909508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.909508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.485781 (E_RNA) where: Base-Base interactions energy: -407.603 where: short stacking energy: -149.069 Base-Backbone interact. energy: 0.347 local terms energy: -144.229389 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -544.240317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.240317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.173219 (E_RNA) where: Base-Base interactions energy: -405.212 where: short stacking energy: -147.481 Base-Backbone interact. energy: -0.005 local terms energy: -139.955849 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -539.924854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.924854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.257787 (E_RNA) where: Base-Base interactions energy: -406.323 where: short stacking energy: -152.780 Base-Backbone interact. energy: -0.016 local terms energy: -135.097225 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -489.430983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.430983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.541838 (E_RNA) where: Base-Base interactions energy: -366.400 where: short stacking energy: -141.258 Base-Backbone interact. energy: 10.536 local terms energy: -135.678546 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -602.088756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.088756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.178483 (E_RNA) where: Base-Base interactions energy: -438.651 where: short stacking energy: -172.477 Base-Backbone interact. energy: -0.123 local terms energy: -163.405084 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.588 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: 347 Temperature: 0.950000 Total energy: -587.587445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.587445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.080642 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.576 local terms energy: -156.906755 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -591.483372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.483372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.465680 (E_RNA) where: Base-Base interactions energy: -427.303 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.001 local terms energy: -165.681312 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -577.997032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.997032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.246488 (E_RNA) where: Base-Base interactions energy: -417.520 where: short stacking energy: -159.124 Base-Backbone interact. energy: -0.002 local terms energy: -160.724369 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -560.469917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.469917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.854152 (E_RNA) where: Base-Base interactions energy: -415.658 where: short stacking energy: -153.933 Base-Backbone interact. energy: -0.010 local terms energy: -145.186433 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -560.395876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.395876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.810983 (E_RNA) where: Base-Base interactions energy: -405.524 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.001 local terms energy: -155.285099 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -554.742880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.742880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.878967 (E_RNA) where: Base-Base interactions energy: -420.656 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.003 local terms energy: -134.512021 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -552.450199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.450199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.521795 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -152.823 Base-Backbone interact. energy: -0.004 local terms energy: -147.514212 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -48.531 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: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -540.893684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.893684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.420358 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -153.011 Base-Backbone interact. energy: 0.283 local terms energy: -143.116170 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -491.532444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.532444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.269861 (E_RNA) where: Base-Base interactions energy: -369.295 where: short stacking energy: -126.717 Base-Backbone interact. energy: -0.229 local terms energy: -125.815268 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -597.488665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.488665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.636785 (E_RNA) where: Base-Base interactions energy: -438.009 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.032 local terms energy: -159.595397 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -591.098732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.098732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.522642 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -171.599 Base-Backbone interact. energy: -0.001 local terms energy: -156.566241 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -581.458259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.458259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.540740 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.012 local terms energy: -156.184974 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -588.005374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.005374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.469646 (E_RNA) where: Base-Base interactions energy: -427.802 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.001 local terms energy: -160.667020 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -569.113987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.113987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.361911 (E_RNA) where: Base-Base interactions energy: -421.406 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.007 local terms energy: -147.948778 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -561.851813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.851813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.149960 (E_RNA) where: Base-Base interactions energy: -409.359 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.001 local terms energy: -152.790118 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -564.243072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.243072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.505664 (E_RNA) where: Base-Base interactions energy: -416.655 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.592 local terms energy: -147.258718 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -50.859 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: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -547.775295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.775295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.957730 (E_RNA) where: Base-Base interactions energy: -408.888 where: short stacking energy: -156.791 Base-Backbone interact. energy: 3.388 local terms energy: -142.690183 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -541.717189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.717189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.424444 (E_RNA) where: Base-Base interactions energy: -410.520 where: short stacking energy: -157.848 Base-Backbone interact. energy: 0.755 local terms energy: -132.659392 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -469.316148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.316148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.067217 (E_RNA) where: Base-Base interactions energy: -360.301 where: short stacking energy: -128.256 Base-Backbone interact. energy: -0.632 local terms energy: -113.134032 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 4.751 (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: 349 Temperature: 0.900000 Total energy: -598.626639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.626639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.901665 (E_RNA) where: Base-Base interactions energy: -430.905 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.014 local terms energy: -167.982285 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -596.110566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.110566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.258661 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.001 local terms energy: -159.575191 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -585.046652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.046652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.297190 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.001 local terms energy: -158.230086 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -50.024 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: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -585.949765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.949765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.000498 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.000 local terms energy: -153.880358 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -48.690 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: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -558.120328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.120328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.503422 (E_RNA) where: Base-Base interactions energy: -409.505 where: short stacking energy: -157.339 Base-Backbone interact. energy: 0.184 local terms energy: -149.182446 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -569.477413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.477413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.194149 (E_RNA) where: Base-Base interactions energy: -416.653 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.410 local terms energy: -153.131160 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -553.185194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.185194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.792580 (E_RNA) where: Base-Base interactions energy: -409.758 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.043 local terms energy: -144.646511 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -553.291750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.291750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.641786 (E_RNA) where: Base-Base interactions energy: -408.788 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.008 local terms energy: -144.858574 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.350 (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: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -513.156563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.156563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.814044 (E_RNA) where: Base-Base interactions energy: -393.643 where: short stacking energy: -148.921 Base-Backbone interact. energy: -0.003 local terms energy: -123.484738 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.317 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -451.219541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.219541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.674579 (E_RNA) where: Base-Base interactions energy: -339.292 where: short stacking energy: -121.370 Base-Backbone interact. energy: 2.274 local terms energy: -118.508777 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -598.743816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.743816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.904180 (E_RNA) where: Base-Base interactions energy: -439.590 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.006 local terms energy: -159.308192 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -52.302 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: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -585.496518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.496518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.811249 (E_RNA) where: Base-Base interactions energy: -427.488 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.285 local terms energy: -158.038422 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -50.370 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: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -597.968982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.968982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.543041 (E_RNA) where: Base-Base interactions energy: -434.278 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.002 local terms energy: -164.263608 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -51.874 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: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -582.130632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.130632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.312913 (E_RNA) where: Base-Base interactions energy: -428.733 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.001 local terms energy: -153.578771 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -48.719 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: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -574.093254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.093254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.962759 (E_RNA) where: Base-Base interactions energy: -420.564 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.001 local terms energy: -154.398115 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -49.444 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: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -564.473659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.473659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.790594 (E_RNA) where: Base-Base interactions energy: -421.241 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.002 local terms energy: -144.318540 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -553.979952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.979952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.656988 (E_RNA) where: Base-Base interactions energy: -410.540 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.006 local terms energy: -144.112895 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -530.908774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.908774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.159537 (E_RNA) where: Base-Base interactions energy: -390.175 where: short stacking energy: -138.278 Base-Backbone interact. energy: -0.002 local terms energy: -140.982128 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -533.507446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.507446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.829545 (E_RNA) where: Base-Base interactions energy: -394.346 where: short stacking energy: -148.648 Base-Backbone interact. energy: -0.215 local terms energy: -142.702171 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.434 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -481.048471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.048471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.991955 (E_RNA) where: Base-Base interactions energy: -354.391 where: short stacking energy: -130.634 Base-Backbone interact. energy: 0.341 local terms energy: -129.941102 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -594.373662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.373662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.701510 (E_RNA) where: Base-Base interactions energy: -435.479 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.007 local terms energy: -159.215362 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -49.214 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: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -600.637219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.637219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.888349 (E_RNA) where: Base-Base interactions energy: -439.216 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.001 local terms energy: -161.671046 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -585.325937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.325937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.758994 (E_RNA) where: Base-Base interactions energy: -427.970 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.002 local terms energy: -158.367238 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -570.406710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.406710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.783685 (E_RNA) where: Base-Base interactions energy: -418.860 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.004 local terms energy: -151.919425 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -50.434 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: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -582.874922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.874922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.265952 (E_RNA) where: Base-Base interactions energy: -420.151 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.008 local terms energy: -163.107175 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -556.475716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.475716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.928290 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.008 local terms energy: -142.681093 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -561.169952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.169952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.619535 (E_RNA) where: Base-Base interactions energy: -410.019 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.123 local terms energy: -151.476936 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -547.816968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.816968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.320943 (E_RNA) where: Base-Base interactions energy: -412.167 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.614 local terms energy: -136.050832 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -511.263306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.263306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.633690 (E_RNA) where: Base-Base interactions energy: -378.209 where: short stacking energy: -139.788 Base-Backbone interact. energy: -0.001 local terms energy: -133.423767 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -465.794679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.794679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.204836 (E_RNA) where: Base-Base interactions energy: -339.806 where: short stacking energy: -120.114 Base-Backbone interact. energy: -0.920 local terms energy: -132.479262 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -605.853713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.853713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.281016 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.122 local terms energy: -174.400622 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -51.946 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: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -589.470830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.470830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.815061 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.001 local terms energy: -157.737167 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.493 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: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -579.126534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.126534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.473604 (E_RNA) where: Base-Base interactions energy: -427.246 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.005 local terms energy: -152.222715 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -48.087 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: 352 Temperature: 1.050000 Total energy: -572.376456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.376456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.608561 (E_RNA) where: Base-Base interactions energy: -416.009 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.240 local terms energy: -156.359389 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -50.678 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: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -568.095388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.095388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.497713 (E_RNA) where: Base-Base interactions energy: -412.548 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.008 local terms energy: -157.023300 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -583.955562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.955562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.288635 (E_RNA) where: Base-Base interactions energy: -417.330 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.001 local terms energy: -166.956888 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -544.022850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.022850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.389244 (E_RNA) where: Base-Base interactions energy: -412.541 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.495 local terms energy: -131.353266 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -565.696114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.696114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.320818 (E_RNA) where: Base-Base interactions energy: -413.764 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.003 local terms energy: -153.758993 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -493.809112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.809112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.980033 (E_RNA) where: Base-Base interactions energy: -368.649 where: short stacking energy: -140.256 Base-Backbone interact. energy: 12.899 local terms energy: -139.230618 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -519.408554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.408554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.910205 (E_RNA) where: Base-Base interactions energy: -396.058 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.322 local terms energy: -123.530475 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -604.473652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.473652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.226257 (E_RNA) where: Base-Base interactions energy: -439.183 where: short stacking energy: -174.833 Base-Backbone interact. energy: -0.001 local terms energy: -166.042687 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -585.623820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.623820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.216199 (E_RNA) where: Base-Base interactions energy: -426.716 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.042 local terms energy: -159.458268 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -581.915946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.915946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.207866 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.412 local terms energy: -155.789655 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -575.528129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.528129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.664241 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.001 local terms energy: -155.597069 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -563.937055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.937055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.348325 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.008 local terms energy: -148.918569 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -567.593858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.593858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.126288 (E_RNA) where: Base-Base interactions energy: -422.979 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.001 local terms energy: -145.146493 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -541.869849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.869849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.750353 (E_RNA) where: Base-Base interactions energy: -404.450 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.089 local terms energy: -138.578449 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -489.244218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.244218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.185803 (E_RNA) where: Base-Base interactions energy: -346.773 where: short stacking energy: -131.809 Base-Backbone interact. energy: -0.189 local terms energy: -147.224598 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -548.230907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.230907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.390478 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.002 local terms energy: -140.687348 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -498.094516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.094516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.788223 (E_RNA) where: Base-Base interactions energy: -380.634 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.798 local terms energy: -118.355735 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 1.694 (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: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -606.736720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.736720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.112099 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.001 local terms energy: -173.520320 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -588.076107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.076107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.477673 (E_RNA) where: Base-Base interactions energy: -428.800 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.176 local terms energy: -159.501940 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -578.761818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.761818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.088735 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.679 local terms energy: -153.895400 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -567.526465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.526465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.700201 (E_RNA) where: Base-Base interactions energy: -423.155 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.293 local terms energy: -145.184517 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -584.709564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.709564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.306482 (E_RNA) where: Base-Base interactions energy: -426.611 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.042 local terms energy: -158.653461 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -552.653277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.653277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.116249 (E_RNA) where: Base-Base interactions energy: -417.670 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.002 local terms energy: -135.444119 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -547.515643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.515643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.145452 (E_RNA) where: Base-Base interactions energy: -413.716 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.021 local terms energy: -134.415195 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -491.916215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.916215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.455460 (E_RNA) where: Base-Base interactions energy: -367.601 where: short stacking energy: -142.528 Base-Backbone interact. energy: -0.296 local terms energy: -126.558603 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 2.539 (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: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -509.449818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.449818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.381952 (E_RNA) where: Base-Base interactions energy: -373.665 where: short stacking energy: -136.799 Base-Backbone interact. energy: -0.008 local terms energy: -136.709216 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -535.796430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.796430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.320362 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -157.240 Base-Backbone interact. energy: -0.001 local terms energy: -132.391733 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -600.649736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.649736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.893968 (E_RNA) where: Base-Base interactions energy: -443.052 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.001 local terms energy: -157.840925 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -50.946 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: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -598.941420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.941420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.271208 (E_RNA) where: Base-Base interactions energy: -435.638 where: short stacking energy: -175.281 Base-Backbone interact. energy: -0.002 local terms energy: -163.631155 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -581.301550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.301550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.004932 (E_RNA) where: Base-Base interactions energy: -436.500 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.001 local terms energy: -145.503421 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -579.788773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.788773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.004849 (E_RNA) where: Base-Base interactions energy: -417.236 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.000 local terms energy: -162.857508 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -582.093376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.093376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.401693 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.000 local terms energy: -151.644727 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -539.390464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.390464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.778573 (E_RNA) where: Base-Base interactions energy: -408.355 where: short stacking energy: -154.108 Base-Backbone interact. energy: -0.004 local terms energy: -131.418683 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -555.508556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.508556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.723830 (E_RNA) where: Base-Base interactions energy: -414.348 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.013 local terms energy: -142.604246 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -505.258432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.258432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.985066 (E_RNA) where: Base-Base interactions energy: -370.731 where: short stacking energy: -142.422 Base-Backbone interact. energy: -0.849 local terms energy: -135.405012 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -488.229559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.229559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.409518 (E_RNA) where: Base-Base interactions energy: -364.769 where: short stacking energy: -138.470 Base-Backbone interact. energy: -0.237 local terms energy: -128.403453 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -542.959875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.959875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.385173 (E_RNA) where: Base-Base interactions energy: -408.927 where: short stacking energy: -153.818 Base-Backbone interact. energy: -0.007 local terms energy: -134.812265 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -602.097604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.097604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.435918 (E_RNA) where: Base-Base interactions energy: -435.450 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.042 local terms energy: -166.944154 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -49.831 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: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -595.410955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.410955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.790062 (E_RNA) where: Base-Base interactions energy: -436.772 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.124 local terms energy: -158.894497 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -50.485 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: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -587.891664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.891664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.111167 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.238 local terms energy: -156.854921 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -51.247 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: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -571.478270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.478270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.790365 (E_RNA) where: Base-Base interactions energy: -418.123 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.001 local terms energy: -153.666243 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -551.980667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.980667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.931787 (E_RNA) where: Base-Base interactions energy: -414.837 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.027 local terms energy: -138.068137 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.951 (S_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: 356 Temperature: 1.150000 Total energy: -565.045271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.045271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.480499 (E_RNA) where: Base-Base interactions energy: -419.319 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.006 local terms energy: -146.155842 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -514.813000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.813000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.595081 (E_RNA) where: Base-Base interactions energy: -385.921 where: short stacking energy: -143.539 Base-Backbone interact. energy: -0.636 local terms energy: -129.038253 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -548.243544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.243544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.412007 (E_RNA) where: Base-Base interactions energy: -410.422 where: short stacking energy: -154.347 Base-Backbone interact. energy: -0.044 local terms energy: -138.115099 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -543.423055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.423055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.989657 (E_RNA) where: Base-Base interactions energy: -397.553 where: short stacking energy: -155.802 Base-Backbone interact. energy: -0.247 local terms energy: -146.189572 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -488.129040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.129040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.251780 (E_RNA) where: Base-Base interactions energy: -355.264 where: short stacking energy: -131.566 Base-Backbone interact. energy: -0.383 local terms energy: -134.604812 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -599.425627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.425627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.728173 (E_RNA) where: Base-Base interactions energy: -432.991 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.250 local terms energy: -166.486541 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -48.882 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: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -591.401457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.401457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.070762 (E_RNA) where: Base-Base interactions energy: -430.305 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.246 local terms energy: -162.957869 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -589.763502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.763502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.970933 (E_RNA) where: Base-Base interactions energy: -430.817 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.001 local terms energy: -159.152628 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -50.987 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: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -572.776091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.776091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.253649 (E_RNA) where: Base-Base interactions energy: -432.393 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.465 local terms energy: -140.395757 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -47.208 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: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -571.528782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.528782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.890273 (E_RNA) where: Base-Base interactions energy: -426.241 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.003 local terms energy: -145.646793 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -47.426 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: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -575.892783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.892783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.289751 (E_RNA) where: Base-Base interactions energy: -422.776 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.011 local terms energy: -153.502128 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -522.051774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.051774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.987888 (E_RNA) where: Base-Base interactions energy: -387.170 where: short stacking energy: -144.023 Base-Backbone interact. energy: -0.212 local terms energy: -135.605649 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -542.430774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.430774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.656641 (E_RNA) where: Base-Base interactions energy: -412.584 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.002 local terms energy: -131.520641 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -534.647104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.647104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.201635 (E_RNA) where: Base-Base interactions energy: -403.902 where: short stacking energy: -152.608 Base-Backbone interact. energy: -0.005 local terms energy: -131.430336 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -479.101088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.101088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.809750 (E_RNA) where: Base-Base interactions energy: -359.402 where: short stacking energy: -129.897 Base-Backbone interact. energy: -0.376 local terms energy: -124.031907 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 4.709 (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: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -594.385155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.385155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.537848 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.025 local terms energy: -170.509652 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -596.659981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.659981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.910056 (E_RNA) where: Base-Base interactions energy: -432.041 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.631 local terms energy: -164.288341 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -584.337934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.337934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.410051 (E_RNA) where: Base-Base interactions energy: -434.643 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.001 local terms energy: -149.765963 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -572.064214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.064214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.145272 (E_RNA) where: Base-Base interactions energy: -421.810 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.423 local terms energy: -149.912306 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -573.572965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.572965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.758151 (E_RNA) where: Base-Base interactions energy: -408.997 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.304 local terms energy: -164.456885 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -50.490 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: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -552.380784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.380784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.786909 (E_RNA) where: Base-Base interactions energy: -414.162 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.007 local terms energy: -138.617357 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -47.154 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: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -552.295545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.295545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.415375 (E_RNA) where: Base-Base interactions energy: -408.173 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.019 local terms energy: -144.223489 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -51.446 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -516.619205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.619205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.430177 (E_RNA) where: Base-Base interactions energy: -388.733 where: short stacking energy: -146.002 Base-Backbone interact. energy: -0.156 local terms energy: -128.541548 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -36.583 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: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -531.752512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.752512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.616365 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -147.230 Base-Backbone interact. energy: -0.192 local terms energy: -136.690181 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -491.856144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.856144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.302676 (E_RNA) where: Base-Base interactions energy: -373.794 where: short stacking energy: -140.676 Base-Backbone interact. energy: 0.013 local terms energy: -122.238528 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -599.068202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.068202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.251323 (E_RNA) where: Base-Base interactions energy: -441.091 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.002 local terms energy: -160.612283 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.454 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -599.175856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.175856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.850126 (E_RNA) where: Base-Base interactions energy: -437.856 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.480 local terms energy: -161.514846 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -587.709185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.709185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.900329 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.211 local terms energy: -159.909235 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -573.051027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.051027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.423540 (E_RNA) where: Base-Base interactions energy: -422.013 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.212 local terms energy: -151.198931 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.073 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: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -571.819635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.819635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.066264 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.854 local terms energy: -159.992775 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -562.984200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.984200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.089466 (E_RNA) where: Base-Base interactions energy: -414.449 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.029 local terms energy: -148.611280 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -49.554 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: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -553.034493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.034493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.365637 (E_RNA) where: Base-Base interactions energy: -413.395 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.005 local terms energy: -139.965699 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -44.013 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: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -538.305047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.305047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.683137 (E_RNA) where: Base-Base interactions energy: -407.164 where: short stacking energy: -151.054 Base-Backbone interact. energy: -0.039 local terms energy: -131.480585 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -44.666 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: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -497.126007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.126007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.120598 (E_RNA) where: Base-Base interactions energy: -374.666 where: short stacking energy: -139.792 Base-Backbone interact. energy: -0.010 local terms energy: -124.444621 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 1.995 (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: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -477.975450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.975450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.174422 (E_RNA) where: Base-Base interactions energy: -354.987 where: short stacking energy: -134.959 Base-Backbone interact. energy: -1.608 local terms energy: -123.747369 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -600.092284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.092284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.541608 (E_RNA) where: Base-Base interactions energy: -429.553 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.012 local terms energy: -171.441880 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -595.124062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.124062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.284937 (E_RNA) where: Base-Base interactions energy: -433.356 where: short stacking energy: -160.929 Base-Backbone interact. energy: 0.149 local terms energy: -162.078230 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -582.039845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.039845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229530 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.008 local terms energy: -158.813400 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -48.069 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: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -576.049723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.049723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.261538 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.002 local terms energy: -150.345146 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -568.164346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.164346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.399408 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.002 local terms energy: -150.789714 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -558.218371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.218371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.490069 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.001 local terms energy: -141.441011 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -47.471 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: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -550.335944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.707092 (E_RNA) where: Base-Base interactions energy: -416.908 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.092 local terms energy: -133.706544 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -556.083258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.083258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.796130 (E_RNA) where: Base-Base interactions energy: -412.595 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.002 local terms energy: -144.198733 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -472.038821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.038821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.086555 (E_RNA) where: Base-Base interactions energy: -349.997 where: short stacking energy: -123.531 Base-Backbone interact. energy: -0.374 local terms energy: -122.715446 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -477.067722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.067722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.431648 (E_RNA) where: Base-Base interactions energy: -344.252 where: short stacking energy: -131.636 Base-Backbone interact. energy: -0.456 local terms energy: -134.723153 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -601.942535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.942535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.854969 (E_RNA) where: Base-Base interactions energy: -444.314 where: short stacking energy: -174.348 Base-Backbone interact. energy: -0.007 local terms energy: -160.488084 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -588.790287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.790287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.998031 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.000 local terms energy: -159.301355 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -591.958687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.958687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.887729 (E_RNA) where: Base-Base interactions energy: -440.942 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.245 local terms energy: -151.951168 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -573.598805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.213183 (E_RNA) where: Base-Base interactions energy: -420.323 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.003 local terms energy: -153.887588 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -577.125793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.125793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.274682 (E_RNA) where: Base-Base interactions energy: -418.972 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.000 local terms energy: -158.301865 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -559.880274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.880274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.124740 (E_RNA) where: Base-Base interactions energy: -413.172 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.496 local terms energy: -146.455900 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -49.379 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: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -552.909120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.909120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.249538 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.101 local terms energy: -144.141205 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -542.939363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.939363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.413657 (E_RNA) where: Base-Base interactions energy: -402.822 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.005 local terms energy: -140.586779 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -49.106 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: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -492.294709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.294709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.759037 (E_RNA) where: Base-Base interactions energy: -369.471 where: short stacking energy: -141.903 Base-Backbone interact. energy: -0.107 local terms energy: -125.181645 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 2.464 (S_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: 361 Temperature: 1.350000 Total energy: -477.417363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.417363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.435212 (E_RNA) where: Base-Base interactions energy: -350.460 where: short stacking energy: -120.876 Base-Backbone interact. energy: 1.345 local terms energy: -130.320310 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -597.737240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.737240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.888008 (E_RNA) where: Base-Base interactions energy: -434.709 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.000 local terms energy: -163.178471 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -595.407990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.407990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.617718 (E_RNA) where: Base-Base interactions energy: -431.953 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.004 local terms energy: -164.867286 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -581.934966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.934966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.320556 (E_RNA) where: Base-Base interactions energy: -427.872 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.001 local terms energy: -154.447736 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -49.966 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: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -585.256344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.256344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.625377 (E_RNA) where: Base-Base interactions energy: -426.454 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.012 local terms energy: -159.159609 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -48.869 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: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -573.316484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.316484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.523964 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.007 local terms energy: -153.069833 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -51.320 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: 362 Temperature: 1.150000 Total energy: -551.350732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.350732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.705670 (E_RNA) where: Base-Base interactions energy: -410.790 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.006 local terms energy: -140.909806 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -48.148 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: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -562.029161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.029161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.592433 (E_RNA) where: Base-Base interactions energy: -423.676 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.244 local terms energy: -138.672589 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -47.779 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: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -539.315260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.315260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.727474 (E_RNA) where: Base-Base interactions energy: -401.746 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.091 local terms energy: -137.890700 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -500.681495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.681495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.421346 (E_RNA) where: Base-Base interactions energy: -377.575 where: short stacking energy: -138.883 Base-Backbone interact. energy: 0.034 local terms energy: -124.880864 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -482.582103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.582103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.664845 (E_RNA) where: Base-Base interactions energy: -360.224 where: short stacking energy: -131.639 Base-Backbone interact. energy: -0.445 local terms energy: -124.995684 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -600.341924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.341924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.819024 (E_RNA) where: Base-Base interactions energy: -437.782 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.211 local terms energy: -162.825623 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -50.496 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: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -590.530998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.530998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.594124 (E_RNA) where: Base-Base interactions energy: -439.119 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.001 local terms energy: -151.473905 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -49.449 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: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -579.551600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.551600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.807865 (E_RNA) where: Base-Base interactions energy: -422.421 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.008 local terms energy: -158.707849 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -585.953803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.953803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.193861 (E_RNA) where: Base-Base interactions energy: -429.753 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.012 local terms energy: -156.428639 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -575.270646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.270646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872473 (E_RNA) where: Base-Base interactions energy: -416.689 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.001 local terms energy: -159.182324 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.770 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: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -562.069541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.069541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.217581 (E_RNA) where: Base-Base interactions energy: -424.589 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.031 local terms energy: -137.597473 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -553.718579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.718579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.900650 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.000 local terms energy: -135.054869 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -536.228843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.228843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.859485 (E_RNA) where: Base-Base interactions energy: -397.380 where: short stacking energy: -143.351 Base-Backbone interact. energy: -0.315 local terms energy: -140.163921 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -476.488499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.488499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.600046 (E_RNA) where: Base-Base interactions energy: -361.625 where: short stacking energy: -132.637 Base-Backbone interact. energy: -0.005 local terms energy: -119.969351 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -476.534158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.534158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.744375 (E_RNA) where: Base-Base interactions energy: -362.880 where: short stacking energy: -148.052 Base-Backbone interact. energy: 1.233 local terms energy: -120.097109 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -598.701011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.701011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.005974 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.041 local terms energy: -161.011059 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -49.253 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: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -584.526834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.526834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.881673 (E_RNA) where: Base-Base interactions energy: -431.847 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.134 local terms energy: -152.900586 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -50.305 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: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -586.738813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.738813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.827379 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.003 local terms energy: -147.476795 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -49.294 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: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -578.357366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.357366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.713732 (E_RNA) where: Base-Base interactions energy: -423.013 where: short stacking energy: -163.682 Base-Backbone interact. energy: 0.094 local terms energy: -155.795202 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -48.708 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: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -568.261715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.261715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.086683 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.020 local terms energy: -148.095386 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -581.598278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.598278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.862353 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.003 local terms energy: -157.137346 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -541.868304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.868304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.374852 (E_RNA) where: Base-Base interactions energy: -398.719 where: short stacking energy: -149.189 Base-Backbone interact. energy: -0.019 local terms energy: -143.636856 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -551.406764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.406764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.840859 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.037 local terms energy: -144.146211 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -46.111 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -507.988935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.988935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.708481 (E_RNA) where: Base-Base interactions energy: -391.231 where: short stacking energy: -141.637 Base-Backbone interact. energy: -0.536 local terms energy: -117.941258 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -462.921467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.921467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.093652 (E_RNA) where: Base-Base interactions energy: -338.362 where: short stacking energy: -125.078 Base-Backbone interact. energy: -0.060 local terms energy: -127.671433 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -602.974686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.974686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.063142 (E_RNA) where: Base-Base interactions energy: -446.288 where: short stacking energy: -179.065 Base-Backbone interact. energy: -0.002 local terms energy: -156.772716 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -594.757568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.757568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.800210 (E_RNA) where: Base-Base interactions energy: -430.786 where: short stacking energy: -163.453 Base-Backbone interact. energy: 0.979 local terms energy: -164.993279 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -581.042652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.042652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.413459 (E_RNA) where: Base-Base interactions energy: -428.175 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.210 local terms energy: -153.028886 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -49.760 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: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -576.627908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.627908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.869546 (E_RNA) where: Base-Base interactions energy: -429.492 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.119 local terms energy: -147.257959 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -574.299619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.299619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.358216 (E_RNA) where: Base-Base interactions energy: -417.630 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.001 local terms energy: -156.727417 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -560.179878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.179878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.520568 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.018 local terms energy: -143.800095 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -48.294 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: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -567.604758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.604758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.514599 (E_RNA) where: Base-Base interactions energy: -415.167 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.487 local terms energy: -153.289780 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -540.279537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.279537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.729291 (E_RNA) where: Base-Base interactions energy: -396.271 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.914 local terms energy: -143.544638 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -494.965092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.965092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.038159 (E_RNA) where: Base-Base interactions energy: -373.302 where: short stacking energy: -141.489 Base-Backbone interact. energy: -0.568 local terms energy: -123.167873 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 2.073 (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: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -478.662293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.662293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.644112 (E_RNA) where: Base-Base interactions energy: -356.429 where: short stacking energy: -129.573 Base-Backbone interact. energy: 1.305 local terms energy: -126.519813 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 2.982 (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: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -600.492129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.492129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.794672 (E_RNA) where: Base-Base interactions energy: -438.482 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.122 local terms energy: -162.190552 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -50.639 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: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -582.926959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.926959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.082755 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.239 local terms energy: -149.767762 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -50.027 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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -590.608646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.608646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.004638 (E_RNA) where: Base-Base interactions energy: -432.991 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.255 local terms energy: -158.305022 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -578.059693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.059693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.191640 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.000 local terms energy: -154.688786 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -568.261010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.261010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.094294 (E_RNA) where: Base-Base interactions energy: -414.817 where: short stacking energy: -159.620 Base-Backbone interact. energy: 0.199 local terms energy: -154.476486 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -551.144079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.144079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.293161 (E_RNA) where: Base-Base interactions energy: -413.196 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.132 local terms energy: -140.213922 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -542.617338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.617338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.210268 (E_RNA) where: Base-Base interactions energy: -395.750 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.077 local terms energy: -149.492825 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -564.531718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.531718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.838250 (E_RNA) where: Base-Base interactions energy: -410.457 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.005 local terms energy: -154.376860 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.076 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: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -490.762552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.762552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.846825 (E_RNA) where: Base-Base interactions energy: -377.064 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.339 local terms energy: -114.616701 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -474.734145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.734145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.582492 (E_RNA) where: Base-Base interactions energy: -357.633 where: short stacking energy: -127.568 Base-Backbone interact. energy: -0.039 local terms energy: -119.910266 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -597.052976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.052976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.130008 (E_RNA) where: Base-Base interactions energy: -442.734 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.000 local terms energy: -154.395839 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -591.945781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.945781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.138328 (E_RNA) where: Base-Base interactions energy: -431.083 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.244 local terms energy: -162.627644 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -589.106637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.106637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.295173 (E_RNA) where: Base-Base interactions energy: -433.971 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.002 local terms energy: -155.322527 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -575.125923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.125923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.361609 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.000 local terms energy: -153.942102 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -583.611523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.611523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.705528 (E_RNA) where: Base-Base interactions energy: -427.604 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.001 local terms energy: -156.099989 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -562.372118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.372118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.615913 (E_RNA) where: Base-Base interactions energy: -419.198 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.020 local terms energy: -143.658983 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -547.933748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.933748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.250215 (E_RNA) where: Base-Base interactions energy: -400.442 where: short stacking energy: -150.385 Base-Backbone interact. energy: -0.244 local terms energy: -147.563879 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -50.179 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: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -564.758773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.758773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.674869 (E_RNA) where: Base-Base interactions energy: -399.109 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.142 local terms energy: -166.498677 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -479.918307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.918307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.512863 (E_RNA) where: Base-Base interactions energy: -369.197 where: short stacking energy: -140.204 Base-Backbone interact. energy: -0.001 local terms energy: -114.314520 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -499.536500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.536500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.300598 (E_RNA) where: Base-Base interactions energy: -361.822 where: short stacking energy: -131.214 Base-Backbone interact. energy: -1.492 local terms energy: -139.986684 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -593.948346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.948346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.192090 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.280 local terms energy: -163.478968 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -589.610836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.610836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.083071 (E_RNA) where: Base-Base interactions energy: -433.133 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.001 local terms energy: -156.948538 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -580.692112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.692112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.038745 (E_RNA) where: Base-Base interactions energy: -427.956 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.005 local terms energy: -153.203494 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -585.835988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.835988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.896033 (E_RNA) where: Base-Base interactions energy: -432.780 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.001 local terms energy: -153.115542 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -50.969 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: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -572.628369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.628369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.160286 (E_RNA) where: Base-Base interactions energy: -414.827 where: short stacking energy: -154.033 Base-Backbone interact. energy: -0.032 local terms energy: -158.300812 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -51.904 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: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -570.148779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.148779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.444410 (E_RNA) where: Base-Base interactions energy: -421.027 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.018 local terms energy: -149.400250 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -49.166 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: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -573.017472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.017472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.397952 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.001 local terms energy: -153.381003 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -549.440662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.440662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.876780 (E_RNA) where: Base-Base interactions energy: -415.324 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.213 local terms energy: -135.130662 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -500.931742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.931742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.975820 (E_RNA) where: Base-Base interactions energy: -374.005 where: short stacking energy: -137.766 Base-Backbone interact. energy: -0.593 local terms energy: -127.377185 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -471.960580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.960580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.935917 (E_RNA) where: Base-Base interactions energy: -346.339 where: short stacking energy: -131.585 Base-Backbone interact. energy: -0.435 local terms energy: -127.161650 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -599.072234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.072234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.100857 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.001 local terms energy: -163.555963 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -49.390 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: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -589.073847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.073847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.456972 (E_RNA) where: Base-Base interactions energy: -431.882 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.001 local terms energy: -157.602289 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -587.299995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.299995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.323807 (E_RNA) where: Base-Base interactions energy: -424.003 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.575 local terms energy: -162.745412 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -46.695 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: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -580.496456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.496456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.049742 (E_RNA) where: Base-Base interactions energy: -433.858 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.333 local terms energy: -146.859076 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -51.127 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: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -579.291593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.291593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.555522 (E_RNA) where: Base-Base interactions energy: -426.083 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.579 local terms energy: -152.893635 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -46.828 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: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -560.032186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.032186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.484452 (E_RNA) where: Base-Base interactions energy: -416.884 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.030 local terms energy: -143.569947 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -46.747 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: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -551.508167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.508167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.297480 (E_RNA) where: Base-Base interactions energy: -406.909 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.001 local terms energy: -145.386625 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -549.685232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.685232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.392108 (E_RNA) where: Base-Base interactions energy: -404.377 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.235 local terms energy: -147.534950 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -493.752616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.752616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.468943 (E_RNA) where: Base-Base interactions energy: -367.480 where: short stacking energy: -133.405 Base-Backbone interact. energy: 2.392 local terms energy: -130.380580 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -482.348829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.348829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.928400 (E_RNA) where: Base-Base interactions energy: -353.009 where: short stacking energy: -133.828 Base-Backbone interact. energy: -0.054 local terms energy: -131.864920 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -596.179075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.179075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.297946 (E_RNA) where: Base-Base interactions energy: -436.263 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.003 local terms energy: -160.592955 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -589.854055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.854055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.042054 (E_RNA) where: Base-Base interactions energy: -430.462 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.002 local terms energy: -159.578038 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -588.199259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.199259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.493116 (E_RNA) where: Base-Base interactions energy: -443.453 where: short stacking energy: -172.525 Base-Backbone interact. energy: -0.004 local terms energy: -145.036076 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -583.152319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.152319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.413283 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.002 local terms energy: -157.221327 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -573.471455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.471455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.700864 (E_RNA) where: Base-Base interactions energy: -414.485 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.033 local terms energy: -159.182738 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -567.767128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.767128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.387030 (E_RNA) where: Base-Base interactions energy: -409.643 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.001 local terms energy: -158.743005 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -49.197 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: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -553.996141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.996141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.617922 (E_RNA) where: Base-Base interactions energy: -415.804 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.112 local terms energy: -138.702114 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -49.514 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: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -544.804602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.804602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.095475 (E_RNA) where: Base-Base interactions energy: -404.853 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.479 local terms energy: -139.763608 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -501.400264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.400264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.116795 (E_RNA) where: Base-Base interactions energy: -374.545 where: short stacking energy: -137.205 Base-Backbone interact. energy: 1.204 local terms energy: -128.775727 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -505.498905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.498905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.903478 (E_RNA) where: Base-Base interactions energy: -378.060 where: short stacking energy: -140.920 Base-Backbone interact. energy: -0.169 local terms energy: -129.674080 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 2.405 (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: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -600.221732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.221732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.541561 (E_RNA) where: Base-Base interactions energy: -431.560 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.005 local terms energy: -168.976924 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -50.635 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: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -589.756100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.756100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.825841 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.003 local terms energy: -153.130609 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -594.688991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.688991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.956224 (E_RNA) where: Base-Base interactions energy: -429.774 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.493 local terms energy: -164.689235 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -583.491364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.491364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.909394 (E_RNA) where: Base-Base interactions energy: -420.889 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.002 local terms energy: -163.017987 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -48.261 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: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -573.565786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.565786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.055899 (E_RNA) where: Base-Base interactions energy: -428.693 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.015 local terms energy: -145.348394 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -49.480 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: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -569.577047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.577047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.020617 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -156.191 Base-Backbone interact. energy: -0.011 local terms energy: -156.037898 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -49.123 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: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -565.955163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.955163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.411552 (E_RNA) where: Base-Base interactions energy: -412.865 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.216 local terms energy: -153.330909 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -51.748 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: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -561.091944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.091944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.518502 (E_RNA) where: Base-Base interactions energy: -417.492 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.418 local terms energy: -143.608454 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -492.768049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.768049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.694689 (E_RNA) where: Base-Base interactions energy: -372.722 where: short stacking energy: -138.717 Base-Backbone interact. energy: 0.136 local terms energy: -123.108636 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -486.444972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.444972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.431916 (E_RNA) where: Base-Base interactions energy: -365.271 where: short stacking energy: -129.793 Base-Backbone interact. energy: -0.716 local terms energy: -122.419187 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -598.477977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.477977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.030550 (E_RNA) where: Base-Base interactions energy: -442.346 where: short stacking energy: -174.024 Base-Backbone interact. energy: -0.238 local terms energy: -156.446253 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -51.001 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: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -595.663830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.663830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.030193 (E_RNA) where: Base-Base interactions energy: -435.623 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.001 local terms energy: -160.406346 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -581.831298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.831298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.250050 (E_RNA) where: Base-Base interactions energy: -427.126 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.172 local terms energy: -154.951671 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -585.903058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.903058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.158625 (E_RNA) where: Base-Base interactions energy: -429.309 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.002 local terms energy: -156.847201 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -48.890 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: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -575.969318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.969318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.291647 (E_RNA) where: Base-Base interactions energy: -411.934 where: short stacking energy: -156.436 Base-Backbone interact. energy: 0.153 local terms energy: -164.510813 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -47.910 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: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -575.452894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.452894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.632507 (E_RNA) where: Base-Base interactions energy: -422.897 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.007 local terms energy: -152.728708 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -51.096 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: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -565.772468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.772468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.986304 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.299 local terms energy: -146.462645 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -550.038373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.038373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.789711 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.009 local terms energy: -137.029672 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -492.291545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.291545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.224708 (E_RNA) where: Base-Base interactions energy: -372.586 where: short stacking energy: -138.412 Base-Backbone interact. energy: 0.135 local terms energy: -122.773103 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 2.933 (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: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -482.350654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.350654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.578584 (E_RNA) where: Base-Base interactions energy: -368.441 where: short stacking energy: -137.077 Base-Backbone interact. energy: -0.943 local terms energy: -119.003023 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -600.630894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.630894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.105831 (E_RNA) where: Base-Base interactions energy: -435.078 where: short stacking energy: -172.582 Base-Backbone interact. energy: -0.000 local terms energy: -166.027520 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -600.642349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.642349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.779614 (E_RNA) where: Base-Base interactions energy: -437.848 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.001 local terms energy: -162.930353 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -50.993 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: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -581.101508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.101508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.530975 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.018 local terms energy: -157.919569 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -48.937 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: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -575.317334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.317334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.850413 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.022 local terms energy: -148.469817 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -49.985 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: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -568.984166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.984166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.252399 (E_RNA) where: Base-Base interactions energy: -417.923 where: short stacking energy: -154.214 Base-Backbone interact. energy: -0.075 local terms energy: -151.254212 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -48.849 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: 373 Temperature: 1.150000 Total energy: -571.735543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.735543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.112464 (E_RNA) where: Base-Base interactions energy: -422.451 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.007 local terms energy: -149.654520 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -50.188 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: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -567.252341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.252341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.360590 (E_RNA) where: Base-Base interactions energy: -409.230 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.002 local terms energy: -158.128774 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -534.404999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.404999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.830126 (E_RNA) where: Base-Base interactions energy: -405.917 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.006 local terms energy: -129.973106 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -496.587667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.587667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.799375 (E_RNA) where: Base-Base interactions energy: -364.494 where: short stacking energy: -134.320 Base-Backbone interact. energy: 0.338 local terms energy: -134.643209 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -476.697514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.697514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.396130 (E_RNA) where: Base-Base interactions energy: -354.865 where: short stacking energy: -134.676 Base-Backbone interact. energy: -0.670 local terms energy: -127.589856 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -604.706912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.706912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.843170 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -172.176 Base-Backbone interact. energy: -0.002 local terms energy: -165.730592 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -49.572 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -591.656860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.656860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.324865 (E_RNA) where: Base-Base interactions energy: -424.670 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.589 local terms energy: -167.066115 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -51.000 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: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -587.283775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.283775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.829536 (E_RNA) where: Base-Base interactions energy: -429.019 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.004 local terms energy: -159.309509 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -584.960751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.960751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.272550 (E_RNA) where: Base-Base interactions energy: -427.414 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.003 local terms energy: -157.855806 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -565.677699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.677699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.242189 (E_RNA) where: Base-Base interactions energy: -420.961 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.590 local terms energy: -144.691295 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -47.235 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: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -565.348875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.348875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.980155 (E_RNA) where: Base-Base interactions energy: -417.942 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.006 local terms energy: -148.032396 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -564.714215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.273447 (E_RNA) where: Base-Base interactions energy: -414.901 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.447 local terms energy: -149.925977 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -536.891412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.891412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.620898 (E_RNA) where: Base-Base interactions energy: -397.841 where: short stacking energy: -150.855 Base-Backbone interact. energy: -0.101 local terms energy: -142.099925 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.421 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -472.002286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.002286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.303762 (E_RNA) where: Base-Base interactions energy: -343.686 where: short stacking energy: -127.260 Base-Backbone interact. energy: -1.397 local terms energy: -129.220393 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -476.988701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.988701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.457912 (E_RNA) where: Base-Base interactions energy: -359.895 where: short stacking energy: -126.863 Base-Backbone interact. energy: -0.737 local terms energy: -118.825782 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -597.962816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.962816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.957840 (E_RNA) where: Base-Base interactions energy: -435.675 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.002 local terms energy: -163.280904 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -590.769450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.769450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.678391 (E_RNA) where: Base-Base interactions energy: -433.668 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.212 local terms energy: -157.798555 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -588.295885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.295885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.372698 (E_RNA) where: Base-Base interactions energy: -425.813 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.002 local terms energy: -162.558149 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -571.840769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.840769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.061702 (E_RNA) where: Base-Base interactions energy: -424.277 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.582 local terms energy: -147.202127 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -49.186 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: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -577.384911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.384911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.093032 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.631 local terms energy: -157.621553 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -554.004904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.004904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.285717 (E_RNA) where: Base-Base interactions energy: -412.878 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.005 local terms energy: -141.402074 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -557.929975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.929975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.331292 (E_RNA) where: Base-Base interactions energy: -413.464 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.002 local terms energy: -145.865478 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -532.625652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.625652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.758090 (E_RNA) where: Base-Base interactions energy: -388.571 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.086 local terms energy: -145.101092 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -480.242420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.242420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.304078 (E_RNA) where: Base-Base interactions energy: -357.855 where: short stacking energy: -129.704 Base-Backbone interact. energy: 0.687 local terms energy: -126.136716 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -497.070517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.070517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.465914 (E_RNA) where: Base-Base interactions energy: -366.227 where: short stacking energy: -133.722 Base-Backbone interact. energy: 1.356 local terms energy: -132.594405 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -604.832900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.832900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.304503 (E_RNA) where: Base-Base interactions energy: -433.204 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.001 local terms energy: -172.099296 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -50.403 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: 376 Temperature: 0.950000 Total energy: -593.813427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.813427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.124355 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.239 local terms energy: -167.708840 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -591.937495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.937495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.248420 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.000 local terms energy: -163.385152 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -570.812411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.812411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.936074 (E_RNA) where: Base-Base interactions energy: -414.597 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.001 local terms energy: -156.338400 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -46.183 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: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -573.954988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.954988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.123605 (E_RNA) where: Base-Base interactions energy: -423.461 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.157 local terms energy: -150.505923 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.504 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: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -574.132857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.132857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.259695 (E_RNA) where: Base-Base interactions energy: -417.798 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.001 local terms energy: -156.460427 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -49.730 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: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -560.908909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.908909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.437510 (E_RNA) where: Base-Base interactions energy: -408.639 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.002 local terms energy: -152.796674 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -554.449011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.449011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.920482 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.107 local terms energy: -143.661633 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -48.123 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: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -495.543025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.543025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.306941 (E_RNA) where: Base-Base interactions energy: -365.520 where: short stacking energy: -134.060 Base-Backbone interact. energy: 0.422 local terms energy: -131.620034 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -481.951862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.951862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.064081 (E_RNA) where: Base-Base interactions energy: -362.176 where: short stacking energy: -130.567 Base-Backbone interact. energy: -0.723 local terms energy: -122.165239 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -593.520502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.520502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.968188 (E_RNA) where: Base-Base interactions energy: -436.730 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.001 local terms energy: -157.237255 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -50.452 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: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -593.363320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.363320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.425270 (E_RNA) where: Base-Base interactions energy: -433.102 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.001 local terms energy: -160.322208 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -48.773 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: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -593.537897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.537897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.030966 (E_RNA) where: Base-Base interactions energy: -427.906 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.000 local terms energy: -166.124841 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -52.055 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: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -576.090995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.090995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.531945 (E_RNA) where: Base-Base interactions energy: -421.996 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.048 local terms energy: -154.487652 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -563.172762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.172762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.700805 (E_RNA) where: Base-Base interactions energy: -427.733 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.005 local terms energy: -135.963115 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -46.936 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: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -566.441982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.441982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.261096 (E_RNA) where: Base-Base interactions energy: -410.464 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.044 local terms energy: -156.753687 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -554.547024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.547024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.685382 (E_RNA) where: Base-Base interactions energy: -413.236 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.003 local terms energy: -141.446510 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -547.777288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.777288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.150710 (E_RNA) where: Base-Base interactions energy: -409.563 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.110 local terms energy: -138.478345 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -11.432 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -489.822635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.822635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.957499 (E_RNA) where: Base-Base interactions energy: -356.027 where: short stacking energy: -137.512 Base-Backbone interact. energy: -1.949 local terms energy: -135.981668 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 4.135 (S_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: 377 Temperature: 1.350000 Total energy: -450.476196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.476196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.368818 (E_RNA) where: Base-Base interactions energy: -327.873 where: short stacking energy: -128.390 Base-Backbone interact. energy: 0.975 local terms energy: -129.470974 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -611.542384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.542384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.636653 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.021 local terms energy: -172.719810 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -594.370660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.370660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.782456 (E_RNA) where: Base-Base interactions energy: -425.862 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.164 local terms energy: -168.756139 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -49.720 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: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -579.859394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.859394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.078636 (E_RNA) where: Base-Base interactions energy: -426.471 where: short stacking energy: -166.830 Base-Backbone interact. energy: 0.135 local terms energy: -153.743300 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -588.879800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.879800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.022436 (E_RNA) where: Base-Base interactions energy: -427.405 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.002 local terms energy: -161.632609 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: 0.143 (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: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -570.648708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.648708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.108822 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.006 local terms energy: -147.629627 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -46.837 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: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -571.241292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.241292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.443465 (E_RNA) where: Base-Base interactions energy: -427.464 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.005 local terms energy: -143.975039 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -49.117 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: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -559.074567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.074567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.564556 (E_RNA) where: Base-Base interactions energy: -413.605 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.124 local terms energy: -146.835532 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -550.215940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.215940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.978021 (E_RNA) where: Base-Base interactions energy: -405.022 where: short stacking energy: -154.067 Base-Backbone interact. energy: -0.361 local terms energy: -145.594588 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -517.223623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.223623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.261632 (E_RNA) where: Base-Base interactions energy: -374.696 where: short stacking energy: -142.157 Base-Backbone interact. energy: -0.360 local terms energy: -143.205453 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -498.004644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.004644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.724457 (E_RNA) where: Base-Base interactions energy: -374.918 where: short stacking energy: -139.957 Base-Backbone interact. energy: 1.941 local terms energy: -125.747847 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -40.030 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -603.456586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.456586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.640381 (E_RNA) where: Base-Base interactions energy: -440.143 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.042 local terms energy: -163.455400 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -586.224553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.224553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.459590 (E_RNA) where: Base-Base interactions energy: -428.807 where: short stacking energy: -170.473 Base-Backbone interact. energy: -0.294 local terms energy: -157.358367 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -49.031 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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -583.559131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.559131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.633176 (E_RNA) where: Base-Base interactions energy: -426.479 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.074 local terms energy: -157.080545 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -49.353 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: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -574.408386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.408386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.678293 (E_RNA) where: Base-Base interactions energy: -428.543 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.001 local terms energy: -146.134066 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -46.449 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: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -572.564708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.564708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.969650 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.588 local terms energy: -150.318169 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -565.741102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.741102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.135487 (E_RNA) where: Base-Base interactions energy: -413.046 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.004 local terms energy: -153.085603 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -47.810 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: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -563.759448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.759448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.259757 (E_RNA) where: Base-Base interactions energy: -409.676 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.008 local terms energy: -154.575916 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -49.849 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: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -520.318574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.318574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.084079 (E_RNA) where: Base-Base interactions energy: -389.729 where: short stacking energy: -146.077 Base-Backbone interact. energy: -0.892 local terms energy: -130.462740 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -554.448881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.448881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.712308 (E_RNA) where: Base-Base interactions energy: -422.831 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.001 local terms energy: -131.880574 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -486.255939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.255939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.445427 (E_RNA) where: Base-Base interactions energy: -366.343 where: short stacking energy: -134.922 Base-Backbone interact. energy: 1.810 local terms energy: -122.913075 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -39.594 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: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -604.591860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.591860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.923343 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.006 local terms energy: -168.393035 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -51.088 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: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -591.802201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.802201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.855845 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.002 local terms energy: -156.143663 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -585.208159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.208159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.700392 (E_RNA) where: Base-Base interactions energy: -425.753 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.916 local terms energy: -159.031200 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -573.415258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.415258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.492641 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.376 local terms energy: -150.832575 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -570.162164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.162164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.712722 (E_RNA) where: Base-Base interactions energy: -413.382 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.014 local terms energy: -157.316813 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -574.816715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.816715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.514140 (E_RNA) where: Base-Base interactions energy: -420.305 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.446 local terms energy: -154.762628 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -51.180 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: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -562.471579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.471579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.891263 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.013 local terms energy: -140.909408 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -514.443436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.443436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.920673 (E_RNA) where: Base-Base interactions energy: -386.693 where: short stacking energy: -140.596 Base-Backbone interact. energy: -0.291 local terms energy: -127.937583 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -543.287873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.287873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.974729 (E_RNA) where: Base-Base interactions energy: -407.680 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.175 local terms energy: -136.120231 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -490.544462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.544462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.511912 (E_RNA) where: Base-Base interactions energy: -370.332 where: short stacking energy: -139.691 Base-Backbone interact. energy: 1.928 local terms energy: -126.108219 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -600.625209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.625209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.056393 (E_RNA) where: Base-Base interactions energy: -440.505 where: short stacking energy: -171.327 Base-Backbone interact. energy: -0.041 local terms energy: -160.510065 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -593.523518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.523518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.863186 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.004 local terms energy: -158.292235 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -50.756 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: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -588.475147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.475147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.625285 (E_RNA) where: Base-Base interactions energy: -425.736 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.002 local terms energy: -162.887683 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -580.433752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.433752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.798539 (E_RNA) where: Base-Base interactions energy: -431.748 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.289 local terms energy: -148.760940 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -575.011448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.011448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.368360 (E_RNA) where: Base-Base interactions energy: -420.711 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.156 local terms energy: -154.501033 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -49.547 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: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -570.884724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.884724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.227112 (E_RNA) where: Base-Base interactions energy: -427.568 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.001 local terms energy: -144.208092 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -569.685348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.685348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.875502 (E_RNA) where: Base-Base interactions energy: -421.213 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.001 local terms energy: -148.661324 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -556.795574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.795574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.162671 (E_RNA) where: Base-Base interactions energy: -409.027 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.002 local terms energy: -148.133749 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -47.389 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: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -492.982917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.982917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.749553 (E_RNA) where: Base-Base interactions energy: -362.294 where: short stacking energy: -133.593 Base-Backbone interact. energy: 0.450 local terms energy: -131.905540 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -38.352 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: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -484.803448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.803448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.426761 (E_RNA) where: Base-Base interactions energy: -366.308 where: short stacking energy: -133.540 Base-Backbone interact. energy: 0.421 local terms energy: -120.540307 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 1.623 (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: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -595.806025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.806025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.077647 (E_RNA) where: Base-Base interactions energy: -429.390 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.042 local terms energy: -166.645579 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.062 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: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -589.446521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.446521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100543 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.001 local terms energy: -160.140765 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -50.006 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: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -576.915823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.915823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.129793 (E_RNA) where: Base-Base interactions energy: -430.587 where: short stacking energy: -166.881 Base-Backbone interact. energy: -0.001 local terms energy: -147.733680 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -585.358866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.358866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.722891 (E_RNA) where: Base-Base interactions energy: -423.940 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.045 local terms energy: -161.738407 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.590 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: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -577.610097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.610097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.922516 (E_RNA) where: Base-Base interactions energy: -426.550 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.005 local terms energy: -151.745001 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -555.924940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.924940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.317920 (E_RNA) where: Base-Base interactions energy: -415.108 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.003 local terms energy: -141.207097 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -45.946 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: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -568.924096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.924096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.148091 (E_RNA) where: Base-Base interactions energy: -427.618 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.002 local terms energy: -141.528549 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -549.433220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.433220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.788837 (E_RNA) where: Base-Base interactions energy: -410.003 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.003 local terms energy: -139.782348 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -478.494060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.494060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.712028 (E_RNA) where: Base-Base interactions energy: -361.233 where: short stacking energy: -131.442 Base-Backbone interact. energy: 0.288 local terms energy: -123.767162 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -484.257517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.257517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.214256 (E_RNA) where: Base-Base interactions energy: -355.504 where: short stacking energy: -136.017 Base-Backbone interact. energy: 2.331 local terms energy: -134.040948 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -597.311757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.311757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.390517 (E_RNA) where: Base-Base interactions energy: -424.384 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.775 local terms energy: -172.231432 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -599.245918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.245918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.400847 (E_RNA) where: Base-Base interactions energy: -423.846 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.158 local terms energy: -175.397055 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -589.340264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.340264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.630129 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.023 local terms energy: -159.765794 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -49.121 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: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -570.708201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.708201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.968464 (E_RNA) where: Base-Base interactions energy: -422.493 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.001 local terms energy: -149.777565 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -577.003220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.003220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.385969 (E_RNA) where: Base-Base interactions energy: -428.927 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.413 local terms energy: -148.046095 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -573.305232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.305232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.621861 (E_RNA) where: Base-Base interactions energy: -415.787 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.001 local terms energy: -157.833742 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -48.650 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: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -555.124936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.124936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.545543 (E_RNA) where: Base-Base interactions energy: -405.942 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.313 local terms energy: -149.291110 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -550.125177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.125177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.520180 (E_RNA) where: Base-Base interactions energy: -400.124 where: short stacking energy: -154.857 Base-Backbone interact. energy: -0.013 local terms energy: -150.383135 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -51.235 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: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -483.378981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.378981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.789982 (E_RNA) where: Base-Base interactions energy: -378.248 where: short stacking energy: -138.588 Base-Backbone interact. energy: -0.095 local terms energy: -107.447250 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -10.948 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -36.330 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -493.512090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.512090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.728991 (E_RNA) where: Base-Base interactions energy: -359.166 where: short stacking energy: -135.881 Base-Backbone interact. energy: 0.357 local terms energy: -137.112656 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -596.610698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.610698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.782091 (E_RNA) where: Base-Base interactions energy: -435.942 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.013 local terms energy: -160.826839 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -598.960186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.960186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.423596 (E_RNA) where: Base-Base interactions energy: -437.026 where: short stacking energy: -175.340 Base-Backbone interact. energy: -0.001 local terms energy: -162.437735 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.463 (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: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -580.874547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.874547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.099769 (E_RNA) where: Base-Base interactions energy: -423.155 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.002 local terms energy: -158.039691 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -570.620738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.620738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.192621 (E_RNA) where: Base-Base interactions energy: -420.744 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.947 local terms energy: -149.959487 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -569.900421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.900421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.226589 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.003 local terms energy: -150.750694 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -48.777 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: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -562.832507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.832507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.124709 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.002 local terms energy: -146.409772 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.912 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: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -557.126801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.126801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.490130 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.013 local terms energy: -141.518493 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -47.666 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: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -556.779443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.779443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.999383 (E_RNA) where: Base-Base interactions energy: -419.778 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.002 local terms energy: -137.219755 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -490.843326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.843326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.394045 (E_RNA) where: Base-Base interactions energy: -365.320 where: short stacking energy: -134.898 Base-Backbone interact. energy: 0.167 local terms energy: -130.241617 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -495.856066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.856066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.003218 (E_RNA) where: Base-Base interactions energy: -364.250 where: short stacking energy: -142.707 Base-Backbone interact. energy: 1.689 local terms energy: -134.494149 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -602.805305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.805305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.085624 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.001 local terms energy: -172.777487 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -49.320 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: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -604.085572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.085572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.509388 (E_RNA) where: Base-Base interactions energy: -438.090 where: short stacking energy: -176.416 Base-Backbone interact. energy: -0.076 local terms energy: -166.342854 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -579.832008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.832008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.880476 (E_RNA) where: Base-Base interactions energy: -420.676 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.241 local terms energy: -158.963467 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -49.876 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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -572.935668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.935668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.271549 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.007 local terms energy: -148.841443 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -47.767 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: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -567.655812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.655812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.945007 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.001 local terms energy: -151.554063 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -569.900386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.900386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.302062 (E_RNA) where: Base-Base interactions energy: -420.205 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.002 local terms energy: -150.094254 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.756 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: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -559.575215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.575215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.072627 (E_RNA) where: Base-Base interactions energy: -416.669 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.043 local terms energy: -143.361010 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -46.950 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: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -560.763884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.763884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.470017 (E_RNA) where: Base-Base interactions energy: -410.195 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.001 local terms energy: -151.274382 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -48.022 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: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -497.793404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.793404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.420929 (E_RNA) where: Base-Base interactions energy: -363.250 where: short stacking energy: -137.883 Base-Backbone interact. energy: -1.307 local terms energy: -134.864297 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -38.321 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: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -487.335438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.335438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.754754 (E_RNA) where: Base-Base interactions energy: -359.322 where: short stacking energy: -133.747 Base-Backbone interact. energy: -1.340 local terms energy: -132.526861 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -603.365340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.365340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.921903 (E_RNA) where: Base-Base interactions energy: -444.056 where: short stacking energy: -172.811 Base-Backbone interact. energy: -0.000 local terms energy: -159.865799 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -50.609 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: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -593.519024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.519024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073913 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -171.787 Base-Backbone interact. energy: -0.043 local terms energy: -161.743592 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -593.077769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.077769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.453128 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.239 local terms energy: -156.289546 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -49.019 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: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -571.245568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.245568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.519330 (E_RNA) where: Base-Base interactions energy: -423.990 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.078 local terms energy: -147.451299 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -576.491292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.491292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.859039 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.006 local terms energy: -157.229949 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -559.561045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.561045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.146279 (E_RNA) where: Base-Base interactions energy: -416.155 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.035 local terms energy: -143.956574 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -562.528805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.675063 (E_RNA) where: Base-Base interactions energy: -423.990 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.008 local terms energy: -138.677060 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -556.382762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.382762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.542343 (E_RNA) where: Base-Base interactions energy: -420.359 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.792 local terms energy: -137.416866 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -502.675574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.675574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.496537 (E_RNA) where: Base-Base interactions energy: -384.383 where: short stacking energy: -136.987 Base-Backbone interact. energy: 1.044 local terms energy: -123.158469 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -484.859240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.859240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.130778 (E_RNA) where: Base-Base interactions energy: -360.693 where: short stacking energy: -135.233 Base-Backbone interact. energy: -0.885 local terms energy: -124.552692 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -39.529 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: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -601.600842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.600842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.882176 (E_RNA) where: Base-Base interactions energy: -439.684 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.001 local terms energy: -162.196756 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -589.132827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.132827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.330652 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.001 local terms energy: -156.061097 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -580.892905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.892905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.384162 (E_RNA) where: Base-Base interactions energy: -426.848 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.007 local terms energy: -154.529179 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -49.318 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: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -579.377711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.377711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.678139 (E_RNA) where: Base-Base interactions energy: -421.541 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.001 local terms energy: -158.135870 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -48.634 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: 387 Temperature: 1.100000 Total energy: -563.617260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.617260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.713798 (E_RNA) where: Base-Base interactions energy: -433.134 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.002 local terms energy: -130.577644 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -570.158419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.158419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.660221 (E_RNA) where: Base-Base interactions energy: -418.839 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.002 local terms energy: -151.819665 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -556.413014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.413014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.751348 (E_RNA) where: Base-Base interactions energy: -415.913 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.413 local terms energy: -145.500828 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -509.157442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.157442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.971083 (E_RNA) where: Base-Base interactions energy: -366.703 where: short stacking energy: -137.814 Base-Backbone interact. energy: -0.597 local terms energy: -142.836545 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -544.248066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.248066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.745284 (E_RNA) where: Base-Base interactions energy: -403.474 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.010 local terms energy: -141.261413 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -47.492 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: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -479.467600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.467600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.542932 (E_RNA) where: Base-Base interactions energy: -358.641 where: short stacking energy: -134.186 Base-Backbone interact. energy: -1.125 local terms energy: -121.776585 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -594.590112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.590112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.854102 (E_RNA) where: Base-Base interactions energy: -434.220 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.157 local terms energy: -160.477716 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.257 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: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -590.750518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.750518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.033894 (E_RNA) where: Base-Base interactions energy: -436.622 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.003 local terms energy: -154.409729 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -48.507 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: 388 Temperature: 1.000000 Total energy: -588.958756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.958756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.077595 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.395 local terms energy: -154.104581 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -48.818 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: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -585.760818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.760818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.207346 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.002 local terms energy: -161.774579 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -48.496 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: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -578.707667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.707667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.076145 (E_RNA) where: Base-Base interactions energy: -425.266 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.002 local terms energy: -153.807792 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -568.286909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.286909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.828417 (E_RNA) where: Base-Base interactions energy: -422.682 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.161 local terms energy: -145.985430 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -48.589 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -557.999797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.999797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.528026 (E_RNA) where: Base-Base interactions energy: -406.572 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.242 local terms energy: -154.769876 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -505.200397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.200397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.050361 (E_RNA) where: Base-Base interactions energy: -377.304 where: short stacking energy: -144.621 Base-Backbone interact. energy: -0.163 local terms energy: -132.583550 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -550.953534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.953534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.516378 (E_RNA) where: Base-Base interactions energy: -419.666 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.003 local terms energy: -131.883508 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -482.732895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.732895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.790426 (E_RNA) where: Base-Base interactions energy: -364.180 where: short stacking energy: -133.414 Base-Backbone interact. energy: 0.481 local terms energy: -123.139463 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 3.058 (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: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -594.871676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.871676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.152580 (E_RNA) where: Base-Base interactions energy: -426.307 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.000 local terms energy: -168.845027 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -595.119530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.119530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.298856 (E_RNA) where: Base-Base interactions energy: -429.637 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.001 local terms energy: -165.660550 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -50.616 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: 389 Temperature: 1.000000 Total energy: -588.350311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.350311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.850576 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.003 local terms energy: -154.613621 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -48.720 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: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -587.606203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.606203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.948192 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.049 local terms energy: -155.861592 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -568.658824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.658824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.873369 (E_RNA) where: Base-Base interactions energy: -416.138 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.041 local terms energy: -152.693874 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -46.175 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: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -571.017262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.017262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.220497 (E_RNA) where: Base-Base interactions energy: -413.851 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.247 local terms energy: -157.322998 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -547.742804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.742804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.978571 (E_RNA) where: Base-Base interactions energy: -404.765 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.239 local terms energy: -142.974240 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -46.572 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: 389 Temperature: 1.250000 Total energy: -559.564000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.564000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.127091 (E_RNA) where: Base-Base interactions energy: -408.325 where: short stacking energy: -159.908 Base-Backbone interact. energy: -1.453 local terms energy: -150.348570 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -48.909 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: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -505.127614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.127614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.634622 (E_RNA) where: Base-Base interactions energy: -383.269 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.708 local terms energy: -124.162982 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -459.059266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.059266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.162875 (E_RNA) where: Base-Base interactions energy: -340.837 where: short stacking energy: -130.089 Base-Backbone interact. energy: -0.028 local terms energy: -121.302629 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -603.699146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.699146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.799329 (E_RNA) where: Base-Base interactions energy: -435.054 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.000 local terms energy: -168.744966 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -51.314 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: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -589.673801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.673801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.123933 (E_RNA) where: Base-Base interactions energy: -433.518 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.002 local terms energy: -156.603620 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -49.147 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: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -594.366201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.366201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.438205 (E_RNA) where: Base-Base interactions energy: -435.120 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.002 local terms energy: -159.680800 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -577.535881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.535881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.738849 (E_RNA) where: Base-Base interactions energy: -432.998 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.003 local terms energy: -144.737802 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -578.296752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.296752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.525600 (E_RNA) where: Base-Base interactions energy: -424.585 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.156 local terms energy: -153.784379 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -50.268 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: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -563.360130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.360130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.079002 (E_RNA) where: Base-Base interactions energy: -414.939 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.034 local terms energy: -149.105947 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -557.850441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.674046 (E_RNA) where: Base-Base interactions energy: -405.369 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.001 local terms energy: -153.303816 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -558.128184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.128184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.464130 (E_RNA) where: Base-Base interactions energy: -415.090 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.161 local terms energy: -143.706522 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -499.448057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.448057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.579817 (E_RNA) where: Base-Base interactions energy: -375.299 where: short stacking energy: -137.053 Base-Backbone interact. energy: -0.207 local terms energy: -128.262149 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 4.132 (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: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -486.601805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.601805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.221303 (E_RNA) where: Base-Base interactions energy: -370.629 where: short stacking energy: -138.720 Base-Backbone interact. energy: 1.481 local terms energy: -120.072891 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -599.477380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.477380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.532356 (E_RNA) where: Base-Base interactions energy: -437.877 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.001 local terms energy: -161.654780 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -595.158026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.158026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.446992 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.000 local terms energy: -165.603756 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -50.927 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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -582.485207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.485207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.713083 (E_RNA) where: Base-Base interactions energy: -423.761 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.589 local terms energy: -159.125018 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -578.503119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.503119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.580357 (E_RNA) where: Base-Base interactions energy: -431.828 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.001 local terms energy: -146.751518 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -582.838826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.838826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.276929 (E_RNA) where: Base-Base interactions energy: -426.560 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.001 local terms energy: -156.716363 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -570.631342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.631342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.869252 (E_RNA) where: Base-Base interactions energy: -424.120 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.014 local terms energy: -146.734794 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -562.128132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.128132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.184403 (E_RNA) where: Base-Base interactions energy: -420.206 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.234 local terms energy: -141.745085 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -46.680 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: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -550.045383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.045383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.324925 (E_RNA) where: Base-Base interactions energy: -413.393 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.001 local terms energy: -136.931167 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -485.609206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.609206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.352668 (E_RNA) where: Base-Base interactions energy: -351.242 where: short stacking energy: -130.473 Base-Backbone interact. energy: 2.620 local terms energy: -138.730821 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -477.944974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.944974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.990649 (E_RNA) where: Base-Base interactions energy: -351.587 where: short stacking energy: -133.116 Base-Backbone interact. energy: -0.025 local terms energy: -131.655999 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -593.290142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.290142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.508429 (E_RNA) where: Base-Base interactions energy: -435.337 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.000 local terms energy: -158.170927 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -592.390930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.390930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.604706 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.156 local terms energy: -156.633575 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -50.859 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -585.423959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.423959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.844088 (E_RNA) where: Base-Base interactions energy: -432.727 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.001 local terms energy: -153.115933 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -587.446299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.446299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.578495 (E_RNA) where: Base-Base interactions energy: -425.828 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.001 local terms energy: -161.749256 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -568.090803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.090803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.624400 (E_RNA) where: Base-Base interactions energy: -415.415 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.007 local terms energy: -153.202208 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -50.530 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: 392 Temperature: 1.150000 Total energy: -564.826393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.826393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.430274 (E_RNA) where: Base-Base interactions energy: -420.686 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.001 local terms energy: -144.742812 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -568.115706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.115706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.422931 (E_RNA) where: Base-Base interactions energy: -415.076 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.123 local terms energy: -153.223632 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -549.106361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.106361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.677943 (E_RNA) where: Base-Base interactions energy: -403.073 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.052 local terms energy: -146.552709 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -497.692007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.692007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.788676 (E_RNA) where: Base-Base interactions energy: -374.940 where: short stacking energy: -137.493 Base-Backbone interact. energy: 0.186 local terms energy: -127.034241 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -456.909218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.909218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.392839 (E_RNA) where: Base-Base interactions energy: -349.016 where: short stacking energy: -133.262 Base-Backbone interact. energy: -0.283 local terms energy: -110.477906 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -592.933945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.933945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.199165 (E_RNA) where: Base-Base interactions energy: -430.995 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.000 local terms energy: -162.203622 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -590.375287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.375287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.614916 (E_RNA) where: Base-Base interactions energy: -432.064 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.000 local terms energy: -158.550321 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -584.350110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.350110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.633904 (E_RNA) where: Base-Base interactions energy: -429.253 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.001 local terms energy: -155.379727 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -48.282 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: 393 Temperature: 1.050000 Total energy: -583.413494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.413494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.678525 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.156 local terms energy: -154.538247 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -568.013060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.013060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.233968 (E_RNA) where: Base-Base interactions energy: -415.369 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.012 local terms energy: -153.224129 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -563.665385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.665385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.943879 (E_RNA) where: Base-Base interactions energy: -416.587 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.001 local terms energy: -147.355564 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -46.606 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: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -566.475622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.475622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905406 (E_RNA) where: Base-Base interactions energy: -424.014 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.198 local terms energy: -142.692943 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -545.000321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.000321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.705641 (E_RNA) where: Base-Base interactions energy: -420.799 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.011 local terms energy: -124.895768 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -487.144740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.144740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.795863 (E_RNA) where: Base-Base interactions energy: -361.692 where: short stacking energy: -139.753 Base-Backbone interact. energy: 0.097 local terms energy: -128.201095 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -463.261922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.261922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.471709 (E_RNA) where: Base-Base interactions energy: -338.778 where: short stacking energy: -128.693 Base-Backbone interact. energy: -0.910 local terms energy: -129.783782 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -592.535607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.535607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.702885 (E_RNA) where: Base-Base interactions energy: -431.746 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.124 local terms energy: -160.832888 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -49.821 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: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -582.801013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.801013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.869446 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.001 local terms energy: -156.733413 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -48.460 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: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -579.478294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.478294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.586157 (E_RNA) where: Base-Base interactions energy: -425.986 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.046 local terms energy: -154.301028 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -580.629641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.629641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.978797 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.004 local terms energy: -149.432517 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -571.798945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.798945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.968090 (E_RNA) where: Base-Base interactions energy: -415.995 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.001 local terms energy: -155.972399 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -48.973 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: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -567.218561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.218561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.254027 (E_RNA) where: Base-Base interactions energy: -417.058 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.015 local terms energy: -151.181840 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 1.035 (S_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: 394 Temperature: 1.200000 Total energy: -570.715508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.715508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.906080 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.000 local terms energy: -149.425050 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -547.523078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.523078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.813020 (E_RNA) where: Base-Base interactions energy: -403.488 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.009 local terms energy: -144.332597 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -490.912209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.912209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.795640 (E_RNA) where: Base-Base interactions energy: -364.293 where: short stacking energy: -134.435 Base-Backbone interact. energy: 0.094 local terms energy: -129.504708 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -478.387426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.387426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.262900 (E_RNA) where: Base-Base interactions energy: -352.447 where: short stacking energy: -128.373 Base-Backbone interact. energy: -0.390 local terms energy: -129.425626 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 3.875 (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: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -605.952888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.952888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.126064 (E_RNA) where: Base-Base interactions energy: -440.061 where: short stacking energy: -175.925 Base-Backbone interact. energy: -0.212 local terms energy: -165.853309 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -50.183 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: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -599.861863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.861863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.896759 (E_RNA) where: Base-Base interactions energy: -439.292 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.007 local terms energy: -160.597679 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -584.048866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.048866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.360323 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.004 local terms energy: -157.100253 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -579.653652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.653652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.999154 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.041 local terms energy: -153.533689 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -571.316233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.316233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.012369 (E_RNA) where: Base-Base interactions energy: -420.345 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.266 local terms energy: -151.401920 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -568.136248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.136248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.579613 (E_RNA) where: Base-Base interactions energy: -413.573 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.002 local terms energy: -155.005006 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -46.647 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: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -566.144750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.144750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.377423 (E_RNA) where: Base-Base interactions energy: -413.941 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.096 local terms energy: -152.341049 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -501.059431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.059431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.711263 (E_RNA) where: Base-Base interactions energy: -373.808 where: short stacking energy: -138.818 Base-Backbone interact. energy: 0.662 local terms energy: -130.564812 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 2.652 (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: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -542.224963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.224963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.547613 (E_RNA) where: Base-Base interactions energy: -416.048 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.001 local terms energy: -127.266237 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -476.255764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.255764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.991974 (E_RNA) where: Base-Base interactions energy: -351.485 where: short stacking energy: -125.583 Base-Backbone interact. energy: -0.760 local terms energy: -127.746960 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -593.855162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.855162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.094201 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.003 local terms energy: -167.633391 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -594.278757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.278757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.743143 (E_RNA) where: Base-Base interactions energy: -435.661 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.006 local terms energy: -159.076267 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.822 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: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -581.641575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.641575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.218734 (E_RNA) where: Base-Base interactions energy: -424.956 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.001 local terms energy: -157.262016 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.798 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: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -587.391810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.391810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.677042 (E_RNA) where: Base-Base interactions energy: -439.460 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.164 local terms energy: -148.052811 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -574.959829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.959829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.173582 (E_RNA) where: Base-Base interactions energy: -424.291 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.033 local terms energy: -150.849948 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -554.286930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.286930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.795681 (E_RNA) where: Base-Base interactions energy: -413.889 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.005 local terms energy: -140.901899 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -46.680 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: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -559.898063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.898063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.390438 (E_RNA) where: Base-Base interactions energy: -407.693 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.001 local terms energy: -152.696933 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.580 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: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -499.023000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.023000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.507333 (E_RNA) where: Base-Base interactions energy: -373.817 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.664 local terms energy: -127.396174 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -542.223246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.223246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.903971 (E_RNA) where: Base-Base interactions energy: -408.350 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.357 local terms energy: -135.197208 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 1.681 (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: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -451.310343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.310343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.222244 (E_RNA) where: Base-Base interactions energy: -331.166 where: short stacking energy: -134.504 Base-Backbone interact. energy: 0.153 local terms energy: -123.208599 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 2.912 (S_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: 397 Temperature: 0.900000 Total energy: -595.002809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.002809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.311404 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.596 local terms energy: -161.587347 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.596 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: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -584.996801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.996801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.349487 (E_RNA) where: Base-Base interactions energy: -433.307 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.003 local terms energy: -152.039696 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -47.356 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: 397 Temperature: 1.000000 Total energy: -588.062824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.062824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.530700 (E_RNA) where: Base-Base interactions energy: -430.576 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.000 local terms energy: -157.954458 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -48.895 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: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -585.778287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.778287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.080204 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.001 local terms energy: -160.982671 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -51.028 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: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -575.178296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.178296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.587143 (E_RNA) where: Base-Base interactions energy: -423.309 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.020 local terms energy: -152.258009 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -48.452 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: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -571.534958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.534958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.874551 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.006 local terms energy: -154.820698 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -50.616 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: 397 Temperature: 1.200000 Total energy: -564.603365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.603365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.097468 (E_RNA) where: Base-Base interactions energy: -423.608 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.281 local terms energy: -141.208630 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -560.255752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.255752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.735834 (E_RNA) where: Base-Base interactions energy: -416.304 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.325 local terms energy: -144.107080 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -484.672525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.672525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.351975 (E_RNA) where: Base-Base interactions energy: -368.570 where: short stacking energy: -132.469 Base-Backbone interact. energy: -0.770 local terms energy: -118.308557 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -465.409893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.409893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.913681 (E_RNA) where: Base-Base interactions energy: -339.835 where: short stacking energy: -126.942 Base-Backbone interact. energy: 0.384 local terms energy: -130.462242 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 4.504 (S_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: 398 Temperature: 0.900000 Total energy: -594.879817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.879817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.945000 (E_RNA) where: Base-Base interactions energy: -433.977 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.001 local terms energy: -160.967832 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -585.146439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.146439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.487866 (E_RNA) where: Base-Base interactions energy: -422.467 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.139 local terms energy: -163.061701 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.341 (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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -588.176768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.176768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.555554 (E_RNA) where: Base-Base interactions energy: -428.092 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.283 local terms energy: -160.180230 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.574 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: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -585.161269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.161269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.417679 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -171.732 Base-Backbone interact. energy: -0.005 local terms energy: -161.894367 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -50.599 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: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -572.558219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.558219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.642432 (E_RNA) where: Base-Base interactions energy: -419.836 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.007 local terms energy: -152.799577 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -50.394 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: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -556.155242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.155242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.435150 (E_RNA) where: Base-Base interactions energy: -413.624 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.032 local terms energy: -142.780046 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -543.711672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.711672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.405499 (E_RNA) where: Base-Base interactions energy: -410.564 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.001 local terms energy: -133.840292 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -558.820808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.820808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.612344 (E_RNA) where: Base-Base interactions energy: -421.387 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.012 local terms energy: -138.213650 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -498.485721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.485721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.452674 (E_RNA) where: Base-Base interactions energy: -376.967 where: short stacking energy: -139.472 Base-Backbone interact. energy: -1.743 local terms energy: -120.742714 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -460.392884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.392884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.521713 (E_RNA) where: Base-Base interactions energy: -334.627 where: short stacking energy: -120.856 Base-Backbone interact. energy: -1.121 local terms energy: -131.774163 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -606.007583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.007583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.399485 (E_RNA) where: Base-Base interactions energy: -438.831 where: short stacking energy: -173.406 Base-Backbone interact. energy: -0.125 local terms energy: -167.443124 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -50.452 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -599.508780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.508780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.855314 (E_RNA) where: Base-Base interactions energy: -436.564 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.005 local terms energy: -163.286910 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -581.607036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.607036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.767881 (E_RNA) where: Base-Base interactions energy: -429.264 where: short stacking energy: -163.439 Base-Backbone interact. energy: 0.862 local terms energy: -153.366196 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -48.877 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: 399 Temperature: 1.050000 Total energy: -583.101249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.101249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.447218 (E_RNA) where: Base-Base interactions energy: -428.456 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.004 local terms energy: -154.986730 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -575.042316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.042316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.711516 (E_RNA) where: Base-Base interactions energy: -431.315 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.000 local terms energy: -144.396016 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -46.879 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: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -552.313844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.313844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.357448 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -152.132 Base-Backbone interact. energy: -0.000 local terms energy: -147.502236 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -562.578109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.578109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.064816 (E_RNA) where: Base-Base interactions energy: -419.326 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.157 local terms energy: -144.521748 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -559.546036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.546036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.837371 (E_RNA) where: Base-Base interactions energy: -411.482 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.022 local terms energy: -148.333299 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -503.317939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.317939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.762755 (E_RNA) where: Base-Base interactions energy: -368.411 where: short stacking energy: -136.144 Base-Backbone interact. energy: -2.228 local terms energy: -134.124160 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 1.445 (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: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -457.984229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.984229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.890019 (E_RNA) where: Base-Base interactions energy: -344.424 where: short stacking energy: -129.707 Base-Backbone interact. energy: -0.559 local terms energy: -115.906791 where: bonds (distance) C4'-P energy: -8.408 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -595.365917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.365917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.511799 (E_RNA) where: Base-Base interactions energy: -431.073 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.001 local terms energy: -164.437508 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -594.734818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.734818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.920907 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.403 local terms energy: -157.197326 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -591.585535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.585535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.187309 (E_RNA) where: Base-Base interactions energy: -435.938 where: short stacking energy: -173.577 Base-Backbone interact. energy: -0.002 local terms energy: -156.247390 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -51.456 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: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -592.499884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.499884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.696811 (E_RNA) where: Base-Base interactions energy: -431.209 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.294 local terms energy: -161.193894 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -576.489379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.489379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.217069 (E_RNA) where: Base-Base interactions energy: -428.342 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.163 local terms energy: -148.712074 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -579.093376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.093376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.446362 (E_RNA) where: Base-Base interactions energy: -430.859 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.289 local terms energy: -148.298049 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -50.489 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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -573.261529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.261529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.819538 (E_RNA) where: Base-Base interactions energy: -421.266 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.774 local terms energy: -152.245802 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -547.804100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.804100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.521570 (E_RNA) where: Base-Base interactions energy: -408.515 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.015 local terms energy: -139.992106 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -475.306997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.306997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.259187 (E_RNA) where: Base-Base interactions energy: -355.358 where: short stacking energy: -135.041 Base-Backbone interact. energy: -1.053 local terms energy: -121.848305 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -494.036419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.036419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.690143 (E_RNA) where: Base-Base interactions energy: -364.067 where: short stacking energy: -139.232 Base-Backbone interact. energy: 0.994 local terms energy: -131.617172 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -597.738751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.738751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.045323 (E_RNA) where: Base-Base interactions energy: -437.193 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.003 local terms energy: -160.849453 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -605.022999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.022999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.603216 (E_RNA) where: Base-Base interactions energy: -442.840 where: short stacking energy: -177.597 Base-Backbone interact. energy: -0.001 local terms energy: -162.761755 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -583.462822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.462822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.528940 (E_RNA) where: Base-Base interactions energy: -428.472 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.002 local terms energy: -155.055110 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -47.188 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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -566.792954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.792954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.719798 (E_RNA) where: Base-Base interactions energy: -413.669 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.152 local terms energy: -153.897981 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -49.048 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: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -573.888396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.888396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.067277 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.266 local terms energy: -148.552526 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -574.158712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.158712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.681734 (E_RNA) where: Base-Base interactions energy: -416.214 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.282 local terms energy: -158.246166 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -567.314609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.314609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.552813 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.000 local terms energy: -152.357882 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -47.786 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: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -557.545814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.545814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.828398 (E_RNA) where: Base-Base interactions energy: -411.721 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.074 local terms energy: -146.033383 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -487.607436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.607436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.481069 (E_RNA) where: Base-Base interactions energy: -368.232 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.164 local terms energy: -120.204419 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -493.398707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.398707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.325332 (E_RNA) where: Base-Base interactions energy: -371.063 where: short stacking energy: -136.073 Base-Backbone interact. energy: -1.610 local terms energy: -122.652526 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -604.757915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.757915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.943698 (E_RNA) where: Base-Base interactions energy: -436.508 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.001 local terms energy: -168.435092 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -48.132 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: 402 Temperature: 0.950000 Total energy: -602.720417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.720417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.958562 (E_RNA) where: Base-Base interactions energy: -439.142 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.156 local terms energy: -163.660538 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -588.953614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.953614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.195550 (E_RNA) where: Base-Base interactions energy: -434.907 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.414 local terms energy: -153.874968 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -50.914 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: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -559.302517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.302517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.969962 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.325 local terms energy: -145.307783 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -50.351 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: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -566.701712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.701712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.274337 (E_RNA) where: Base-Base interactions energy: -415.144 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.020 local terms energy: -153.123937 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -578.716907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.716907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.798742 (E_RNA) where: Base-Base interactions energy: -432.715 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.003 local terms energy: -146.943124 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -563.088246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.088246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.304077 (E_RNA) where: Base-Base interactions energy: -417.138 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.001 local terms energy: -146.165062 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -544.794751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.794751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.223881 (E_RNA) where: Base-Base interactions energy: -407.830 where: short stacking energy: -156.997 Base-Backbone interact. energy: 0.002 local terms energy: -137.395492 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -506.862549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.862549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.626608 (E_RNA) where: Base-Base interactions energy: -383.317 where: short stacking energy: -144.171 Base-Backbone interact. energy: 0.807 local terms energy: -125.116037 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -474.354426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.354426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.234385 (E_RNA) where: Base-Base interactions energy: -362.519 where: short stacking energy: -127.638 Base-Backbone interact. energy: -0.796 local terms energy: -114.884353 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -596.110355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.110355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.236156 (E_RNA) where: Base-Base interactions energy: -431.914 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.123 local terms energy: -164.198295 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.508 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: 403 Temperature: 0.950000 Total energy: -597.094357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.094357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.269132 (E_RNA) where: Base-Base interactions energy: -440.013 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.050 local terms energy: -157.206313 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -590.536301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.536301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.775051 (E_RNA) where: Base-Base interactions energy: -433.579 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.010 local terms energy: -157.186101 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -562.322976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.322976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.727240 (E_RNA) where: Base-Base interactions energy: -414.911 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.018 local terms energy: -147.798274 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -568.194305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.194305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.487831 (E_RNA) where: Base-Base interactions energy: -421.879 where: short stacking energy: -158.372 Base-Backbone interact. energy: 0.038 local terms energy: -146.646504 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -49.028 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: 403 Temperature: 1.150000 Total energy: -572.793500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.793500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.002957 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.001 local terms energy: -149.555700 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -551.156205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.156205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.634179 (E_RNA) where: Base-Base interactions energy: -405.114 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.746 local terms energy: -145.774802 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -497.277903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.277903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.985146 (E_RNA) where: Base-Base interactions energy: -357.842 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.407 local terms energy: -141.736560 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -525.567997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.567997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.935606 (E_RNA) where: Base-Base interactions energy: -409.389 where: short stacking energy: -155.401 Base-Backbone interact. energy: 0.441 local terms energy: -116.987465 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -481.385587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.385587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.893304 (E_RNA) where: Base-Base interactions energy: -365.649 where: short stacking energy: -129.493 Base-Backbone interact. energy: 0.622 local terms energy: -117.905633 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -606.418069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.418069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.645554 (E_RNA) where: Base-Base interactions energy: -441.564 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.043 local terms energy: -165.038796 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -51.010 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: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -597.676949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.676949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.742222 (E_RNA) where: Base-Base interactions energy: -435.962 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.011 local terms energy: -161.768730 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -51.704 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: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -591.021594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.021594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.269979 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.001 local terms energy: -157.825499 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -48.287 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: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -573.544971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.544971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.011078 (E_RNA) where: Base-Base interactions energy: -422.168 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.006 local terms energy: -151.836794 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -50.399 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: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -563.136000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.136000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.271751 (E_RNA) where: Base-Base interactions energy: -417.613 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.173 local terms energy: -148.998283 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -560.667191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.667191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.897545 (E_RNA) where: Base-Base interactions energy: -414.426 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.240 local terms energy: -146.231632 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -558.418985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.418985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.519400 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.013 local terms energy: -146.028849 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -48.543 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: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -500.359943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.359943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.728204 (E_RNA) where: Base-Base interactions energy: -376.064 where: short stacking energy: -137.587 Base-Backbone interact. energy: -0.887 local terms energy: -126.776862 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -529.506713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.506713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.813816 (E_RNA) where: Base-Base interactions energy: -384.655 where: short stacking energy: -144.568 Base-Backbone interact. energy: -0.299 local terms energy: -144.860608 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -469.032436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.032436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.015726 (E_RNA) where: Base-Base interactions energy: -357.921 where: short stacking energy: -133.408 Base-Backbone interact. energy: 1.485 local terms energy: -122.669983 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -599.776873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.776873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.942512 (E_RNA) where: Base-Base interactions energy: -433.836 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.002 local terms energy: -166.105270 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -49.515 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: 405 Temperature: 0.950000 Total energy: -587.772127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.772127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.975530 (E_RNA) where: Base-Base interactions energy: -433.563 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.004 local terms energy: -154.409058 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -51.076 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: 405 Temperature: 1.000000 Total energy: -587.957685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.957685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.230363 (E_RNA) where: Base-Base interactions energy: -423.755 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.123 local terms energy: -164.351614 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -579.704509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.704509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.881124 (E_RNA) where: Base-Base interactions energy: -427.447 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.061 local terms energy: -152.946519 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -577.018889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.018889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.319836 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.002 local terms energy: -156.097646 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -581.434913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.434913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.812364 (E_RNA) where: Base-Base interactions energy: -430.960 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.041 local terms energy: -150.810645 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -49.967 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: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -555.440704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.440704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.362521 (E_RNA) where: Base-Base interactions energy: -409.049 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.008 local terms energy: -147.305455 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -47.386 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: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -539.982538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.982538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.039038 (E_RNA) where: Base-Base interactions energy: -390.461 where: short stacking energy: -144.872 Base-Backbone interact. energy: -0.071 local terms energy: -150.506329 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -495.888323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.888323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.996295 (E_RNA) where: Base-Base interactions energy: -375.064 where: short stacking energy: -133.193 Base-Backbone interact. energy: -1.029 local terms energy: -120.903731 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -11.447 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -461.007299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.007299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.594667 (E_RNA) where: Base-Base interactions energy: -351.069 where: short stacking energy: -137.707 Base-Backbone interact. energy: -0.835 local terms energy: -116.399980 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.709 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -598.897610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.897610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.037929 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.171 local terms energy: -159.473199 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -49.890 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: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -595.142887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.142887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.543305 (E_RNA) where: Base-Base interactions energy: -437.826 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.042 local terms energy: -157.675006 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -51.477 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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -582.698337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.698337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.907791 (E_RNA) where: Base-Base interactions energy: -434.066 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.004 local terms energy: -149.773816 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -583.863710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.863710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.060603 (E_RNA) where: Base-Base interactions energy: -430.256 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.239 local terms energy: -153.565679 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -574.348980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.348980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.550445 (E_RNA) where: Base-Base interactions energy: -426.768 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.003 local terms energy: -147.779373 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -47.724 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: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -565.292867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.292867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.955774 (E_RNA) where: Base-Base interactions energy: -418.448 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.010 local terms energy: -147.497376 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -550.324794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.324794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.693012 (E_RNA) where: Base-Base interactions energy: -415.502 where: short stacking energy: -156.392 Base-Backbone interact. energy: -0.087 local terms energy: -135.104443 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -44.913 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: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -534.700601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.700601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.079466 (E_RNA) where: Base-Base interactions energy: -387.690 where: short stacking energy: -151.309 Base-Backbone interact. energy: 0.311 local terms energy: -147.700440 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -47.592 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: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -497.540745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.540745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.921101 (E_RNA) where: Base-Base interactions energy: -377.524 where: short stacking energy: -141.570 Base-Backbone interact. energy: 1.559 local terms energy: -121.956371 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -466.852500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.852500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.550757 (E_RNA) where: Base-Base interactions energy: -344.644 where: short stacking energy: -121.843 Base-Backbone interact. energy: 0.354 local terms energy: -127.260729 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -596.337351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.337351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.594840 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.002 local terms energy: -158.518694 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -50.751 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: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -598.315945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.315945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.695722 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.041 local terms energy: -167.502430 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -575.453507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.453507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.852568 (E_RNA) where: Base-Base interactions energy: -423.078 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.006 local terms energy: -153.211365 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -588.629273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.629273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.357391 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.003 local terms energy: -161.376346 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -49.568 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: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -581.099166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.099166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.010783 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.003 local terms energy: -156.716508 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -568.820867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.820867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.237939 (E_RNA) where: Base-Base interactions energy: -423.694 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.001 local terms energy: -145.543234 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -545.530865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.530865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.235137 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.034 local terms energy: -138.062298 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -43.979 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: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -543.496320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.496320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.156611 (E_RNA) where: Base-Base interactions energy: -405.924 where: short stacking energy: -155.320 Base-Backbone interact. energy: -0.169 local terms energy: -138.400184 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -508.480468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.480468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.524492 (E_RNA) where: Base-Base interactions energy: -372.525 where: short stacking energy: -133.492 Base-Backbone interact. energy: -0.442 local terms energy: -138.557078 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -38.232 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: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -471.939266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.939266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.083548 (E_RNA) where: Base-Base interactions energy: -371.857 where: short stacking energy: -133.396 Base-Backbone interact. energy: 0.280 local terms energy: -105.223249 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -602.928793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.928793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.073510 (E_RNA) where: Base-Base interactions energy: -440.235 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.001 local terms energy: -162.837836 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -51.382 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: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -594.092931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.092931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.439843 (E_RNA) where: Base-Base interactions energy: -429.115 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.006 local terms energy: -165.319169 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -586.371379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.371379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849990 (E_RNA) where: Base-Base interactions energy: -432.911 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.001 local terms energy: -153.938217 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -49.859 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: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -576.539547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.539547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.732645 (E_RNA) where: Base-Base interactions energy: -425.959 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.290 local terms energy: -150.886955 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -573.149591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.149591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.688905 (E_RNA) where: Base-Base interactions energy: -416.606 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.157 local terms energy: -157.235764 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -564.326776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.326776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.855877 (E_RNA) where: Base-Base interactions energy: -413.300 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.002 local terms energy: -151.554543 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -557.990328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.990328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.454347 (E_RNA) where: Base-Base interactions energy: -408.220 where: short stacking energy: -156.842 Base-Backbone interact. energy: -0.174 local terms energy: -152.224858 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -533.956864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.956864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.430844 (E_RNA) where: Base-Base interactions energy: -399.916 where: short stacking energy: -151.074 Base-Backbone interact. energy: -0.004 local terms energy: -134.510128 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -43.533 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: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -500.233412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.233412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.409126 (E_RNA) where: Base-Base interactions energy: -382.782 where: short stacking energy: -142.067 Base-Backbone interact. energy: 0.011 local terms energy: -120.638560 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -463.770215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.770215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.427489 (E_RNA) where: Base-Base interactions energy: -363.525 where: short stacking energy: -132.054 Base-Backbone interact. energy: 5.847 local terms energy: -107.749565 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -600.609939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.973094 (E_RNA) where: Base-Base interactions energy: -435.970 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.290 local terms energy: -164.712928 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -50.995 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: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -597.800187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.800187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.190574 (E_RNA) where: Base-Base interactions energy: -436.230 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.402 local terms energy: -161.872360 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -582.181479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.181479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.429644 (E_RNA) where: Base-Base interactions energy: -426.547 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.055 local terms energy: -155.827480 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -51.120 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: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -580.782780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.782780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.945734 (E_RNA) where: Base-Base interactions energy: -430.730 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.001 local terms energy: -150.215396 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -48.183 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: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -581.731117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.731117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.841240 (E_RNA) where: Base-Base interactions energy: -427.684 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.157 local terms energy: -157.406347 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -569.699350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.699350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.045250 (E_RNA) where: Base-Base interactions energy: -416.244 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.002 local terms energy: -153.798845 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -568.432655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.432655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.986100 (E_RNA) where: Base-Base interactions energy: -416.735 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.001 local terms energy: -152.250017 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -48.895 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: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -498.161664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.161664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.347101 (E_RNA) where: Base-Base interactions energy: -376.997 where: short stacking energy: -139.284 Base-Backbone interact. energy: -1.056 local terms energy: -121.293728 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -524.569736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.569736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.174534 (E_RNA) where: Base-Base interactions energy: -402.686 where: short stacking energy: -155.571 Base-Backbone interact. energy: -0.005 local terms energy: -122.483528 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -453.430831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.430831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.466436 (E_RNA) where: Base-Base interactions energy: -328.110 where: short stacking energy: -123.577 Base-Backbone interact. energy: -1.410 local terms energy: -126.945674 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -605.866574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.866574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.983168 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -172.391 Base-Backbone interact. energy: -0.122 local terms energy: -163.259924 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -593.065600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.065600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.386375 (E_RNA) where: Base-Base interactions energy: -430.099 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.001 local terms energy: -163.286850 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -585.632052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.632052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.801243 (E_RNA) where: Base-Base interactions energy: -436.581 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.001 local terms energy: -149.218944 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -48.095 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: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -577.124440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.124440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.402383 (E_RNA) where: Base-Base interactions energy: -416.802 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.005 local terms energy: -160.595233 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -573.483631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.483631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.743331 (E_RNA) where: Base-Base interactions energy: -420.134 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.004 local terms energy: -153.605901 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -50.095 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: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -568.187163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.187163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.761354 (E_RNA) where: Base-Base interactions energy: -421.051 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.005 local terms energy: -148.547033 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -558.686446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.686446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.066061 (E_RNA) where: Base-Base interactions energy: -420.664 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.002 local terms energy: -138.400673 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -504.302839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.302839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.560732 (E_RNA) where: Base-Base interactions energy: -388.604 where: short stacking energy: -146.858 Base-Backbone interact. energy: -0.929 local terms energy: -116.027551 where: bonds (distance) C4'-P energy: -6.477 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -542.983038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.983038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.745437 (E_RNA) where: Base-Base interactions energy: -405.679 where: short stacking energy: -152.694 Base-Backbone interact. energy: -0.064 local terms energy: -138.001578 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -472.705523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.705523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.920169 (E_RNA) where: Base-Base interactions energy: -355.403 where: short stacking energy: -134.052 Base-Backbone interact. energy: 0.425 local terms energy: -120.338790 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 2.215 (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: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -597.079714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.079714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.311345 (E_RNA) where: Base-Base interactions energy: -433.369 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.001 local terms energy: -165.054479 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -603.862448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.862448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.131270 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -175.787 Base-Backbone interact. energy: -0.084 local terms energy: -163.025334 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -49.272 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: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -581.765105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.765105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.861626 (E_RNA) where: Base-Base interactions energy: -429.008 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.323 local terms energy: -152.530391 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -48.440 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: 411 Temperature: 1.050000 Total energy: -596.443442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.443442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.115201 (E_RNA) where: Base-Base interactions energy: -436.042 where: short stacking energy: -174.633 Base-Backbone interact. energy: -0.001 local terms energy: -161.072249 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -575.462059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.462059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.725371 (E_RNA) where: Base-Base interactions energy: -429.671 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.001 local terms energy: -146.053710 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -562.425367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.425367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.481075 (E_RNA) where: Base-Base interactions energy: -414.993 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.008 local terms energy: -150.019803 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -556.683571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.683571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.998253 (E_RNA) where: Base-Base interactions energy: -407.996 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.006 local terms energy: -148.996097 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.503 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: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -547.318836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.318836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.647865 (E_RNA) where: Base-Base interactions energy: -398.863 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.083 local terms energy: -148.702016 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -499.366783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.366783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.595178 (E_RNA) where: Base-Base interactions energy: -379.225 where: short stacking energy: -138.225 Base-Backbone interact. energy: -0.156 local terms energy: -123.214384 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -449.277727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.277727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.883413 (E_RNA) where: Base-Base interactions energy: -330.024 where: short stacking energy: -129.704 Base-Backbone interact. energy: 0.103 local terms energy: -126.344213 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -601.624773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.624773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.812416 (E_RNA) where: Base-Base interactions energy: -439.653 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.010 local terms energy: -162.149542 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -50.793 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: 412 Temperature: 0.950000 Total energy: -590.194689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.194689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.582502 (E_RNA) where: Base-Base interactions energy: -435.369 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.007 local terms energy: -156.117656 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -585.860197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.860197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.909489 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.002 local terms energy: -153.497347 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -47.584 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: 412 Temperature: 1.050000 Total energy: -580.366502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.366502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.684344 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.002 local terms energy: -156.049842 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -50.716 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: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -571.282416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.282416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.726361 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.124 local terms energy: -146.640196 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -559.191814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.191814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.300594 (E_RNA) where: Base-Base interactions energy: -417.596 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.001 local terms energy: -141.703402 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -50.154 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: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -559.395761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.395761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.056923 (E_RNA) where: Base-Base interactions energy: -408.382 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.003 local terms energy: -151.672446 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -552.802540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.802540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.030201 (E_RNA) where: Base-Base interactions energy: -412.064 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.005 local terms energy: -141.106113 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.228 (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: 412 Temperature: 1.300000 Total energy: -486.232102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.232102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.233455 (E_RNA) where: Base-Base interactions energy: -370.918 where: short stacking energy: -142.889 Base-Backbone interact. energy: -0.232 local terms energy: -124.422568 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -485.146629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.146629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.721263 (E_RNA) where: Base-Base interactions energy: -355.699 where: short stacking energy: -129.937 Base-Backbone interact. energy: -1.133 local terms energy: -129.889131 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -612.381696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.381696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.553219 (E_RNA) where: Base-Base interactions energy: -442.663 where: short stacking energy: -174.511 Base-Backbone interact. energy: -0.001 local terms energy: -170.356592 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -590.657520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.657520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.774689 (E_RNA) where: Base-Base interactions energy: -432.989 where: short stacking energy: -169.521 Base-Backbone interact. energy: 0.403 local terms energy: -158.188468 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -46.897 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: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -584.291289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.291289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.460889 (E_RNA) where: Base-Base interactions energy: -425.516 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.302 local terms energy: -158.643395 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -49.127 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: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -583.535055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.535055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596939 (E_RNA) where: Base-Base interactions energy: -432.721 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.005 local terms energy: -150.870865 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -577.203344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.203344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.682846 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.002 local terms energy: -152.882694 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -48.466 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: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -571.214376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.214376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.574639 (E_RNA) where: Base-Base interactions energy: -419.449 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.001 local terms energy: -152.124887 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -51.490 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: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -562.342882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.342882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.264884 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.042 local terms energy: -144.665686 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -51.341 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: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -557.557879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.557879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.184493 (E_RNA) where: Base-Base interactions energy: -406.991 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.001 local terms energy: -151.792076 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -502.945967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.945967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.639148 (E_RNA) where: Base-Base interactions energy: -368.404 where: short stacking energy: -139.337 Base-Backbone interact. energy: 0.662 local terms energy: -139.369107 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -496.796096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.796096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.866180 (E_RNA) where: Base-Base interactions energy: -371.132 where: short stacking energy: -134.273 Base-Backbone interact. energy: 0.386 local terms energy: -128.119989 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 2.070 (S_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: 414 Temperature: 0.900000 Total energy: -593.475109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.475109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.635189 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.001 local terms energy: -163.674216 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -593.643033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.643033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.544533 (E_RNA) where: Base-Base interactions energy: -436.102 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.006 local terms energy: -158.437207 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -584.417993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.417993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.093126 (E_RNA) where: Base-Base interactions energy: -417.650 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.587 local terms energy: -167.339270 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -581.488144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.488144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.751200 (E_RNA) where: Base-Base interactions energy: -417.600 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.123 local terms energy: -164.027695 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -49.102 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: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -571.761759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.761759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.948395 (E_RNA) where: Base-Base interactions energy: -416.680 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.578 local terms energy: -154.690721 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -48.974 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: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -568.372781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.372781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.630921 (E_RNA) where: Base-Base interactions energy: -424.183 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.001 local terms energy: -144.447311 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -550.408510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.408510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.870832 (E_RNA) where: Base-Base interactions energy: -401.381 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.026 local terms energy: -149.941140 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -559.552032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.552032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.009527 (E_RNA) where: Base-Base interactions energy: -409.334 where: short stacking energy: -155.166 Base-Backbone interact. energy: -0.005 local terms energy: -150.714968 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -489.018742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.018742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.291699 (E_RNA) where: Base-Base interactions energy: -380.951 where: short stacking energy: -142.292 Base-Backbone interact. energy: 0.159 local terms energy: -112.592976 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -9.262 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -492.553523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.553523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.374073 (E_RNA) where: Base-Base interactions energy: -355.357 where: short stacking energy: -128.847 Base-Backbone interact. energy: 0.644 local terms energy: -142.660964 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -600.313461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.313461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.327212 (E_RNA) where: Base-Base interactions energy: -440.167 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.001 local terms energy: -160.158714 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -592.753183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.753183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.275244 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -170.321 Base-Backbone interact. energy: -0.000 local terms energy: -157.026987 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -50.368 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: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -591.535905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.535905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.710170 (E_RNA) where: Base-Base interactions energy: -418.031 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.007 local terms energy: -173.672173 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -578.070428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.070428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.759409 (E_RNA) where: Base-Base interactions energy: -427.210 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.212 local terms energy: -151.337111 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.076 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: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -575.451943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.451943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.893251 (E_RNA) where: Base-Base interactions energy: -429.356 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.643 local terms energy: -145.953040 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -567.464135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.464135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.903729 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.004 local terms energy: -141.390241 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -48.696 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: 415 Temperature: 1.200000 Total energy: -561.076969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.076969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.816079 (E_RNA) where: Base-Base interactions energy: -410.924 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.290 local terms energy: -152.009088 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -560.001845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.001845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.738791 (E_RNA) where: Base-Base interactions energy: -414.787 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.385 local terms energy: -145.567392 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -506.745245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.745245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720579 (E_RNA) where: Base-Base interactions energy: -361.595 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.552 local terms energy: -150.044221 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -495.391669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.391669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.457614 (E_RNA) where: Base-Base interactions energy: -371.257 where: short stacking energy: -133.453 Base-Backbone interact. energy: 0.823 local terms energy: -129.024421 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -606.414596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.414596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.632294 (E_RNA) where: Base-Base interactions energy: -437.874 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.041 local terms energy: -168.717318 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -49.466 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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -594.412290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.412290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.606086 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -168.601 Base-Backbone interact. energy: -0.014 local terms energy: -161.116712 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -586.163269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.163269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.045784 (E_RNA) where: Base-Base interactions energy: -427.255 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.001 local terms energy: -159.790228 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -48.730 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: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -587.623144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.623144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.008969 (E_RNA) where: Base-Base interactions energy: -426.070 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.083 local terms energy: -161.856482 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -49.098 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: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -576.349236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.349236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.479850 (E_RNA) where: Base-Base interactions energy: -424.330 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.002 local terms energy: -152.148074 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -49.947 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: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -557.393104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.393104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.061693 (E_RNA) where: Base-Base interactions energy: -402.986 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.073 local terms energy: -155.457846 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -566.250166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.250166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.541083 (E_RNA) where: Base-Base interactions energy: -416.612 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.033 local terms energy: -149.896278 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -48.805 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: 416 Temperature: 1.250000 Total energy: -559.625525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.625525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.974086 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.159 local terms energy: -143.451551 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.868 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -532.951861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.951861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.275827 (E_RNA) where: Base-Base interactions energy: -391.543 where: short stacking energy: -153.621 Base-Backbone interact. energy: -0.576 local terms energy: -141.748242 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -486.606059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.606059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.522572 (E_RNA) where: Base-Base interactions energy: -367.222 where: short stacking energy: -125.050 Base-Backbone interact. energy: 4.400 local terms energy: -124.700483 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -612.026231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.026231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.182849 (E_RNA) where: Base-Base interactions energy: -444.074 where: short stacking energy: -172.451 Base-Backbone interact. energy: -0.001 local terms energy: -168.107448 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -50.865 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: 417 Temperature: 0.950000 Total energy: -594.162916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.162916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.537599 (E_RNA) where: Base-Base interactions energy: -435.311 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.289 local terms energy: -158.937485 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -49.005 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: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -588.743486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.743486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.090729 (E_RNA) where: Base-Base interactions energy: -433.548 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.000 local terms energy: -155.542821 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -48.274 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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -583.156438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.156438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.447698 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.003 local terms energy: -154.334976 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -577.650612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.650612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.869662 (E_RNA) where: Base-Base interactions energy: -433.432 where: short stacking energy: -170.504 Base-Backbone interact. energy: -0.006 local terms energy: -144.432269 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -49.535 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: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -557.320508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.320508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.422532 (E_RNA) where: Base-Base interactions energy: -408.257 where: short stacking energy: -153.455 Base-Backbone interact. energy: 0.939 local terms energy: -150.104532 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -560.472352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.472352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.046300 (E_RNA) where: Base-Base interactions energy: -418.021 where: short stacking energy: -158.793 Base-Backbone interact. energy: 0.082 local terms energy: -145.105780 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -548.844246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.844246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.141701 (E_RNA) where: Base-Base interactions energy: -408.203 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.001 local terms energy: -141.937636 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -545.016012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.016012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.209559 (E_RNA) where: Base-Base interactions energy: -405.147 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.042 local terms energy: -140.156509 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -471.167770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.167770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.383369 (E_RNA) where: Base-Base interactions energy: -360.486 where: short stacking energy: -140.328 Base-Backbone interact. energy: 1.595 local terms energy: -117.672295 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -605.789146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.789146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.273723 (E_RNA) where: Base-Base interactions energy: -434.001 where: short stacking energy: -172.266 Base-Backbone interact. energy: -0.001 local terms energy: -172.575848 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -601.744699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.744699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.904018 (E_RNA) where: Base-Base interactions energy: -443.503 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.001 local terms energy: -158.400705 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -50.950 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: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -586.965602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.965602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.469597 (E_RNA) where: Base-Base interactions energy: -425.455 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.003 local terms energy: -162.011221 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -51.060 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: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -583.098577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.098577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.968695 (E_RNA) where: Base-Base interactions energy: -425.765 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.010 local terms energy: -158.193316 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -50.477 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: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -569.275840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.275840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.763388 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.000 local terms energy: -152.418813 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -569.425259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.425259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.865151 (E_RNA) where: Base-Base interactions energy: -408.237 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.002 local terms energy: -161.626557 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.725 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: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -563.142260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.142260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.236771 (E_RNA) where: Base-Base interactions energy: -414.149 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.169 local terms energy: -148.918858 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -564.273415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.273415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.498388 (E_RNA) where: Base-Base interactions energy: -417.784 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.030 local terms energy: -146.685124 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -50.838 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: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -554.530678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.530678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.887288 (E_RNA) where: Base-Base interactions energy: -407.806 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.290 local terms energy: -147.251566 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -489.963354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.963354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.655560 (E_RNA) where: Base-Base interactions energy: -380.794 where: short stacking energy: -138.663 Base-Backbone interact. energy: -0.216 local terms energy: -113.844872 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -603.616985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.616985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.823829 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.001 local terms energy: -168.865713 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -595.541335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.541335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.599842 (E_RNA) where: Base-Base interactions energy: -433.874 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.001 local terms energy: -161.724633 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -51.949 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: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -583.980059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.980059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.598791 (E_RNA) where: Base-Base interactions energy: -425.871 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.005 local terms energy: -159.162724 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -579.834677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.834677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.269589 (E_RNA) where: Base-Base interactions energy: -423.894 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.167 local terms energy: -156.208864 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -51.063 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: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -584.703087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.703087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.984379 (E_RNA) where: Base-Base interactions energy: -431.109 where: short stacking energy: -171.918 Base-Backbone interact. energy: -0.624 local terms energy: -153.250942 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -49.730 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: 419 Temperature: 1.150000 Total energy: -560.976822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.976822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.241778 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.038 local terms energy: -143.685359 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -566.310292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.310292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.002813 (E_RNA) where: Base-Base interactions energy: -418.679 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.003 local terms energy: -148.320808 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -50.225 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: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -553.483199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.483199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.149509 (E_RNA) where: Base-Base interactions energy: -407.858 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.250 local terms energy: -146.701952 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.666 (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: 419 Temperature: 1.300000 Total energy: -531.211923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.211923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.958470 (E_RNA) where: Base-Base interactions energy: -406.830 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.010 local terms energy: -127.023140 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -480.072593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.072593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.270360 (E_RNA) where: Base-Base interactions energy: -360.612 where: short stacking energy: -137.893 Base-Backbone interact. energy: -0.521 local terms energy: -121.137516 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -601.317419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.317419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.351084 (E_RNA) where: Base-Base interactions energy: -444.431 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.002 local terms energy: -156.919068 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -600.333155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.333155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.566980 (E_RNA) where: Base-Base interactions energy: -436.180 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.122 local terms energy: -164.578261 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -581.022018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.022018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428082 (E_RNA) where: Base-Base interactions energy: -430.695 where: short stacking energy: -170.835 Base-Backbone interact. energy: -0.001 local terms energy: -150.732551 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -578.929043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.929043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.608807 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.006 local terms energy: -157.879960 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -570.149873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.149873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.304773 (E_RNA) where: Base-Base interactions energy: -422.560 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.052 local terms energy: -147.692674 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -570.286278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.286278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.812971 (E_RNA) where: Base-Base interactions energy: -419.331 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.000 local terms energy: -151.482007 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -560.460583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.460583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.119498 (E_RNA) where: Base-Base interactions energy: -412.808 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.239 local terms energy: -148.072946 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -556.237556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.237556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.299680 (E_RNA) where: Base-Base interactions energy: -411.979 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.014 local terms energy: -144.306887 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.664 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: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -533.029614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.029614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.296963 (E_RNA) where: Base-Base interactions energy: -395.208 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.584 local terms energy: -137.563955 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -499.083912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.083912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.910661 (E_RNA) where: Base-Base interactions energy: -362.955 where: short stacking energy: -133.021 Base-Backbone interact. energy: -0.274 local terms energy: -141.313603 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -598.422294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.422294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.003457 (E_RNA) where: Base-Base interactions energy: -444.666 where: short stacking energy: -172.989 Base-Backbone interact. energy: -0.003 local terms energy: -154.334347 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -51.750 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: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -594.755757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.755757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.103526 (E_RNA) where: Base-Base interactions energy: -433.344 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.003 local terms energy: -162.216205 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -584.464923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.464923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.806714 (E_RNA) where: Base-Base interactions energy: -425.967 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.001 local terms energy: -159.004914 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -580.718748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.718748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.925641 (E_RNA) where: Base-Base interactions energy: -425.761 where: short stacking energy: -157.606 Base-Backbone interact. energy: -0.239 local terms energy: -154.926311 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -48.208 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: 421 Temperature: 1.100000 Total energy: -566.059270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.059270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.546935 (E_RNA) where: Base-Base interactions energy: -419.771 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.053 local terms energy: -147.723636 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -568.943028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.943028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.639051 (E_RNA) where: Base-Base interactions energy: -414.246 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.000 local terms energy: -155.461065 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -546.866883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.866883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.709215 (E_RNA) where: Base-Base interactions energy: -405.523 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.001 local terms energy: -142.184987 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -562.413467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.413467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.604746 (E_RNA) where: Base-Base interactions energy: -418.053 where: short stacking energy: -153.054 Base-Backbone interact. energy: -0.003 local terms energy: -144.548001 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -525.631321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.631321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.700610 (E_RNA) where: Base-Base interactions energy: -400.786 where: short stacking energy: -152.258 Base-Backbone interact. energy: -0.041 local terms energy: -125.873521 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -478.018085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.018085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.549308 (E_RNA) where: Base-Base interactions energy: -352.109 where: short stacking energy: -132.142 Base-Backbone interact. energy: 0.857 local terms energy: -129.411390 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 2.531 (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: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -603.203848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.203848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.309609 (E_RNA) where: Base-Base interactions energy: -438.247 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.041 local terms energy: -165.021363 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -50.045 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: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -596.670100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.670100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.795875 (E_RNA) where: Base-Base interactions energy: -437.206 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.001 local terms energy: -159.588365 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -587.238984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.238984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.814872 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.300 local terms energy: -160.115661 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -571.327534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.327534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.446821 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.050 local terms energy: -147.403600 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -45.810 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: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -570.708686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.708686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.160554 (E_RNA) where: Base-Base interactions energy: -414.951 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.286 local terms energy: -155.923383 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -49.553 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: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -577.248641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.248641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.542443 (E_RNA) where: Base-Base interactions energy: -436.414 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.002 local terms energy: -141.126351 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -572.091558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.091558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.506388 (E_RNA) where: Base-Base interactions energy: -419.532 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.001 local terms energy: -152.973051 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -551.390346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.390346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.935728 (E_RNA) where: Base-Base interactions energy: -407.619 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.002 local terms energy: -144.314381 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -47.468 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: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -496.863558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.863558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.183644 (E_RNA) where: Base-Base interactions energy: -364.216 where: short stacking energy: -134.985 Base-Backbone interact. energy: 3.462 local terms energy: -137.429648 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -547.718534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.718534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.400109 (E_RNA) where: Base-Base interactions energy: -401.253 where: short stacking energy: -153.829 Base-Backbone interact. energy: -0.086 local terms energy: -147.061516 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -613.845441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.845441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.989614 (E_RNA) where: Base-Base interactions energy: -448.241 where: short stacking energy: -176.425 Base-Backbone interact. energy: -0.004 local terms energy: -166.129447 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -590.569560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.569560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.815064 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.002 local terms energy: -159.000725 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.519 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: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -593.102520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.102520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.346099 (E_RNA) where: Base-Base interactions energy: -429.758 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.001 local terms energy: -163.587915 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -51.933 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: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -583.437382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.437382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.620167 (E_RNA) where: Base-Base interactions energy: -426.940 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.001 local terms energy: -156.678739 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -49.026 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: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -571.752492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.752492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.027980 (E_RNA) where: Base-Base interactions energy: -426.591 where: short stacking energy: -161.322 Base-Backbone interact. energy: 0.048 local terms energy: -145.484581 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -49.302 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: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -569.017220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.017220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.293363 (E_RNA) where: Base-Base interactions energy: -410.943 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.002 local terms energy: -158.349203 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -556.190731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.190731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.337154 (E_RNA) where: Base-Base interactions energy: -417.024 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.001 local terms energy: -141.175467 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -535.894583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.894583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.686759 (E_RNA) where: Base-Base interactions energy: -395.101 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.004 local terms energy: -141.581231 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -513.817889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.817889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.396591 (E_RNA) where: Base-Base interactions energy: -376.914 where: short stacking energy: -136.402 Base-Backbone interact. energy: 0.057 local terms energy: -137.539134 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -531.392433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.392433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.641652 (E_RNA) where: Base-Base interactions energy: -390.252 where: short stacking energy: -150.251 Base-Backbone interact. energy: -0.007 local terms energy: -141.765347 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -601.648731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.648731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.242215 (E_RNA) where: Base-Base interactions energy: -428.914 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.006 local terms energy: -173.321425 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -51.788 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: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -590.256021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.256021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.601209 (E_RNA) where: Base-Base interactions energy: -435.120 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.290 local terms energy: -155.191575 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -593.587070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.587070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852282 (E_RNA) where: Base-Base interactions energy: -434.642 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.001 local terms energy: -159.209129 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -49.419 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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -584.006163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.006163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.625275 (E_RNA) where: Base-Base interactions energy: -427.845 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.170 local terms energy: -156.609757 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -47.897 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: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -592.806834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.806834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343001 (E_RNA) where: Base-Base interactions energy: -431.406 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.001 local terms energy: -161.935683 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -51.924 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: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -564.074092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.074092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.457561 (E_RNA) where: Base-Base interactions energy: -416.297 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.241 local terms energy: -147.919821 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -557.793677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.793677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.904652 (E_RNA) where: Base-Base interactions energy: -415.406 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.001 local terms energy: -142.497321 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -48.891 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: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -554.506364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.506364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.896667 (E_RNA) where: Base-Base interactions energy: -404.117 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.282 local terms energy: -150.498267 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -48.255 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: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -557.348798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.348798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.045334 (E_RNA) where: Base-Base interactions energy: -404.049 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.500 local terms energy: -153.496478 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -46.785 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: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -488.922102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.922102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.891814 (E_RNA) where: Base-Base interactions energy: -365.826 where: short stacking energy: -131.072 Base-Backbone interact. energy: -1.082 local terms energy: -122.984060 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -609.162181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.162181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.450027 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.046 local terms energy: -172.347796 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -51.081 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: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -592.298261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.298261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.440980 (E_RNA) where: Base-Base interactions energy: -434.506 where: short stacking energy: -171.816 Base-Backbone interact. energy: -0.239 local terms energy: -157.695850 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -587.651556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.651556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.111685 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -172.613 Base-Backbone interact. energy: -0.194 local terms energy: -153.811628 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -576.280182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.280182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.571859 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.001 local terms energy: -150.202879 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -48.344 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: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -581.871945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.871945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.038282 (E_RNA) where: Base-Base interactions energy: -424.709 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.001 local terms energy: -157.328686 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -559.850478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.850478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.674177 (E_RNA) where: Base-Base interactions energy: -399.046 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.004 local terms energy: -161.623985 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -564.162376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.162376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.742619 (E_RNA) where: Base-Base interactions energy: -411.418 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.015 local terms energy: -153.309100 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -550.804273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.804273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.162512 (E_RNA) where: Base-Base interactions energy: -411.516 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.003 local terms energy: -139.643765 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -528.754137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.754137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.370375 (E_RNA) where: Base-Base interactions energy: -395.219 where: short stacking energy: -143.699 Base-Backbone interact. energy: -0.002 local terms energy: -134.392899 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -496.602582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.602582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.070203 (E_RNA) where: Base-Base interactions energy: -370.102 where: short stacking energy: -138.278 Base-Backbone interact. energy: -0.225 local terms energy: -129.775343 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 3.468 (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: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -600.682599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.682599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.442272 (E_RNA) where: Base-Base interactions energy: -434.259 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.000 local terms energy: -167.182759 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -52.318 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: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -599.401175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.401175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.593404 (E_RNA) where: Base-Base interactions energy: -438.983 where: short stacking energy: -175.267 Base-Backbone interact. energy: -0.002 local terms energy: -160.608752 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -580.205562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.205562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.452626 (E_RNA) where: Base-Base interactions energy: -426.240 where: short stacking energy: -164.117 Base-Backbone interact. energy: 1.908 local terms energy: -156.121027 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -48.133 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: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -587.102941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.102941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.489888 (E_RNA) where: Base-Base interactions energy: -423.563 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.582 local terms energy: -163.345595 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -576.904350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.904350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.513562 (E_RNA) where: Base-Base interactions energy: -422.869 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.042 local terms energy: -154.602864 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -48.308 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: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -567.067327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.067327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.517434 (E_RNA) where: Base-Base interactions energy: -414.948 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.001 local terms energy: -152.568812 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -570.490842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.490842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.689991 (E_RNA) where: Base-Base interactions energy: -418.209 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.002 local terms energy: -152.478522 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -50.501 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: 426 Temperature: 1.250000 Total energy: -549.137447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.137447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.569125 (E_RNA) where: Base-Base interactions energy: -408.605 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.007 local terms energy: -142.548490 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -555.952774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.952774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.563145 (E_RNA) where: Base-Base interactions energy: -409.491 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.001 local terms energy: -148.838975 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -481.813154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.813154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.762431 (E_RNA) where: Base-Base interactions energy: -361.733 where: short stacking energy: -134.691 Base-Backbone interact. energy: -1.038 local terms energy: -126.161865 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 6.949 (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: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -602.057046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.057046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.436308 (E_RNA) where: Base-Base interactions energy: -441.172 where: short stacking energy: -170.651 Base-Backbone interact. energy: 0.063 local terms energy: -161.327579 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -590.768784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.768784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.092796 (E_RNA) where: Base-Base interactions energy: -424.165 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.074 local terms energy: -166.853716 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -589.032413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.032413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.330044 (E_RNA) where: Base-Base interactions energy: -430.579 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.000 local terms energy: -158.751128 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -51.470 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: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -586.116124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.116124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.406481 (E_RNA) where: Base-Base interactions energy: -427.881 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.001 local terms energy: -158.524159 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -51.269 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: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -577.895222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.895222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.797883 (E_RNA) where: Base-Base interactions energy: -418.862 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.413 local terms energy: -159.522951 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -49.581 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: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -567.422205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.422205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.660664 (E_RNA) where: Base-Base interactions energy: -422.790 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.013 local terms energy: -144.857560 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -562.657116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.657116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.791978 (E_RNA) where: Base-Base interactions energy: -423.142 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.158 local terms energy: -139.492679 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -48.399 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: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -546.029812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.029812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.598144 (E_RNA) where: Base-Base interactions energy: -406.758 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.013 local terms energy: -139.827231 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -548.557290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.557290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.963702 (E_RNA) where: Base-Base interactions energy: -413.184 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.003 local terms energy: -135.776961 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -469.320140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.320140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.843611 (E_RNA) where: Base-Base interactions energy: -342.365 where: short stacking energy: -129.720 Base-Backbone interact. energy: -0.661 local terms energy: -132.817646 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 6.523 (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: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -600.082316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.082316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.806215 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.331 local terms energy: -168.210451 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -50.310 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: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -591.538105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.538105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.701240 (E_RNA) where: Base-Base interactions energy: -426.293 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.001 local terms energy: -165.406999 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -586.489062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.489062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.882281 (E_RNA) where: Base-Base interactions energy: -427.090 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.001 local terms energy: -159.791989 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.671 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: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -584.246941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.246941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.537109 (E_RNA) where: Base-Base interactions energy: -432.858 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.002 local terms energy: -151.677159 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -49.877 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: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -581.865274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.865274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.127937 (E_RNA) where: Base-Base interactions energy: -426.511 where: short stacking energy: -167.724 Base-Backbone interact. energy: -0.041 local terms energy: -155.575871 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -48.592 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: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -572.167908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.167908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.116906 (E_RNA) where: Base-Base interactions energy: -417.574 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.009 local terms energy: -155.533613 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -562.655267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.655267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.839708 (E_RNA) where: Base-Base interactions energy: -423.208 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.158 local terms energy: -139.473250 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -553.612025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.612025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.969820 (E_RNA) where: Base-Base interactions energy: -411.059 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.001 local terms energy: -142.909175 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -555.476281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.476281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.960368 (E_RNA) where: Base-Base interactions energy: -402.593 where: short stacking energy: -150.821 Base-Backbone interact. energy: -0.005 local terms energy: -153.363168 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -501.521661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.521661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.671946 (E_RNA) where: Base-Base interactions energy: -375.746 where: short stacking energy: -143.297 Base-Backbone interact. energy: 0.311 local terms energy: -127.236863 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -599.589965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.589965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.872009 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.156 local terms energy: -164.431760 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -595.742308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.742308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.959255 (E_RNA) where: Base-Base interactions energy: -434.246 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.126 local terms energy: -161.587002 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -585.142398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.142398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.361317 (E_RNA) where: Base-Base interactions energy: -423.087 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.002 local terms energy: -162.271717 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -578.202573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.202573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.631866 (E_RNA) where: Base-Base interactions energy: -424.673 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.001 local terms energy: -153.958182 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -51.048 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: 429 Temperature: 1.100000 Total energy: -564.960794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.960794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.166466 (E_RNA) where: Base-Base interactions energy: -420.175 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.003 local terms energy: -144.988116 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -46.472 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: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -571.052410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.052410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.346366 (E_RNA) where: Base-Base interactions energy: -422.270 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.003 local terms energy: -149.073901 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -563.044028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.044028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.365441 (E_RNA) where: Base-Base interactions energy: -408.403 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.001 local terms energy: -154.960879 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.386 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: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -532.562957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.562957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.319775 (E_RNA) where: Base-Base interactions energy: -400.252 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.012 local terms energy: -133.185297 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -534.114554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.114554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.579734 (E_RNA) where: Base-Base interactions energy: -406.409 where: short stacking energy: -150.510 Base-Backbone interact. energy: -0.126 local terms energy: -128.045131 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -486.052473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.052473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.811607 (E_RNA) where: Base-Base interactions energy: -361.008 where: short stacking energy: -136.582 Base-Backbone interact. energy: -0.895 local terms energy: -126.908974 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -595.897031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.897031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.537959 (E_RNA) where: Base-Base interactions energy: -431.073 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.135 local terms energy: -165.329715 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -48.195 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: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -595.685713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.685713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.032860 (E_RNA) where: Base-Base interactions energy: -431.504 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.123 local terms energy: -164.406398 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -582.351153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.351153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018010 (E_RNA) where: Base-Base interactions energy: -424.958 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.005 local terms energy: -158.055102 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -48.898 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: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -573.848862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.848862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.003549 (E_RNA) where: Base-Base interactions energy: -417.067 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.001 local terms energy: -156.936283 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -572.449071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.449071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.682983 (E_RNA) where: Base-Base interactions energy: -424.367 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.577 local terms energy: -147.739465 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.307 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: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -572.381247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.381247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.886864 (E_RNA) where: Base-Base interactions energy: -421.570 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.005 local terms energy: -151.312629 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -562.785081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.785081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.940310 (E_RNA) where: Base-Base interactions energy: -404.783 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.290 local terms energy: -157.868071 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -48.321 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: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -542.302493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.302493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.486663 (E_RNA) where: Base-Base interactions energy: -405.701 where: short stacking energy: -159.001 Base-Backbone interact. energy: -0.012 local terms energy: -136.773624 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -45.539 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: 430 Temperature: 1.300000 Total energy: -543.181162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.181162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.928342 (E_RNA) where: Base-Base interactions energy: -402.755 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.001 local terms energy: -141.171684 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -47.276 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: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -488.626448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.626448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.547537 (E_RNA) where: Base-Base interactions energy: -362.221 where: short stacking energy: -132.693 Base-Backbone interact. energy: -0.368 local terms energy: -127.958334 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -38.725 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: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -606.447949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.447949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.816502 (E_RNA) where: Base-Base interactions energy: -437.684 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.291 local terms energy: -168.841745 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -52.033 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: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -593.431300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.431300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.771773 (E_RNA) where: Base-Base interactions energy: -431.326 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.581 local terms energy: -161.864214 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -49.524 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: 431 Temperature: 1.000000 Total energy: -592.683423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.683423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.705967 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.577 local terms energy: -165.138176 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -581.519465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.519465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.816879 (E_RNA) where: Base-Base interactions energy: -430.290 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.012 local terms energy: -151.514514 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -48.752 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: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -567.834361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.834361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.183811 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.280 local terms energy: -141.189754 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -47.493 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: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -568.067941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.067941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.585100 (E_RNA) where: Base-Base interactions energy: -423.168 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.004 local terms energy: -145.413371 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -557.602090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.602090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.015822 (E_RNA) where: Base-Base interactions energy: -413.128 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.131 local terms energy: -144.757384 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -561.094429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.094429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.477526 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.215 local terms energy: -146.236562 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -47.772 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: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -541.624594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.624594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.020873 (E_RNA) where: Base-Base interactions energy: -390.051 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.001 local terms energy: -151.969118 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -487.195021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.195021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.045228 (E_RNA) where: Base-Base interactions energy: -371.737 where: short stacking energy: -139.531 Base-Backbone interact. energy: 1.482 local terms energy: -118.790257 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -601.466575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.466575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.958383 (E_RNA) where: Base-Base interactions energy: -433.363 where: short stacking energy: -169.155 Base-Backbone interact. energy: -0.024 local terms energy: -168.570665 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -52.588 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: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -591.009899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.009899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.777008 (E_RNA) where: Base-Base interactions energy: -421.928 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.038 local terms energy: -169.811037 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -50.480 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: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -590.362889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.362889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.842332 (E_RNA) where: Base-Base interactions energy: -430.505 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.001 local terms energy: -160.336661 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -51.545 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: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -578.497419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.497419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.934493 (E_RNA) where: Base-Base interactions energy: -427.856 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.588 local terms energy: -150.490731 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -50.548 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: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -578.453262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.453262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.906377 (E_RNA) where: Base-Base interactions energy: -418.288 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.126 local terms energy: -160.492316 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.244 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: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -559.094281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.094281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.796820 (E_RNA) where: Base-Base interactions energy: -414.724 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.004 local terms energy: -145.951480 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -567.357541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.357541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.473182 (E_RNA) where: Base-Base interactions energy: -419.356 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.002 local terms energy: -148.263652 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -562.317042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.317042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.702501 (E_RNA) where: Base-Base interactions energy: -415.765 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.009 local terms energy: -147.868602 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -500.998428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.998428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.532264 (E_RNA) where: Base-Base interactions energy: -370.248 where: short stacking energy: -135.800 Base-Backbone interact. energy: 0.582 local terms energy: -133.865930 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -536.023678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.023678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.496418 (E_RNA) where: Base-Base interactions energy: -400.632 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.015 local terms energy: -135.850104 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -44.550 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: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -595.992153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.992153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.297287 (E_RNA) where: Base-Base interactions energy: -438.091 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.002 local terms energy: -158.204506 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -50.333 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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -601.607371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.607371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.733746 (E_RNA) where: Base-Base interactions energy: -438.959 where: short stacking energy: -170.990 Base-Backbone interact. energy: -0.001 local terms energy: -162.773535 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -23.449 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: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -582.875133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.875133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.067441 (E_RNA) where: Base-Base interactions energy: -423.999 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.073 local terms energy: -159.335433 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -576.639110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.639110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.199524 (E_RNA) where: Base-Base interactions energy: -418.268 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.042 local terms energy: -158.889635 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -569.957407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.957407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.301214 (E_RNA) where: Base-Base interactions energy: -416.564 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.007 local terms energy: -153.730195 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.130 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: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -562.266293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.266293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.601020 (E_RNA) where: Base-Base interactions energy: -422.281 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.003 local terms energy: -141.325937 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -567.306817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.306817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.186355 (E_RNA) where: Base-Base interactions energy: -413.879 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.002 local terms energy: -154.388934 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -551.545066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.545066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.983012 (E_RNA) where: Base-Base interactions energy: -405.043 where: short stacking energy: -155.308 Base-Backbone interact. energy: -0.001 local terms energy: -149.347325 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -504.098014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.098014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.924043 (E_RNA) where: Base-Base interactions energy: -373.687 where: short stacking energy: -135.152 Base-Backbone interact. energy: 0.132 local terms energy: -131.369338 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -536.154890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.154890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.367130 (E_RNA) where: Base-Base interactions energy: -410.186 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.288 local terms energy: -125.893186 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -599.567606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.567606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.748065 (E_RNA) where: Base-Base interactions energy: -435.007 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.206 local terms energy: -164.534570 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -51.809 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: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -597.080637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.080637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.431481 (E_RNA) where: Base-Base interactions energy: -428.318 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.001 local terms energy: -169.112339 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -51.072 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: 434 Temperature: 1.000000 Total energy: -596.883896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.883896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.116632 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.003 local terms energy: -171.179998 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -581.949733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.949733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.258628 (E_RNA) where: Base-Base interactions energy: -429.705 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.002 local terms energy: -153.787361 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -578.813809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.813809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.033700 (E_RNA) where: Base-Base interactions energy: -426.896 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.021 local terms energy: -152.116685 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -562.972131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.972131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.469143 (E_RNA) where: Base-Base interactions energy: -419.837 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.018 local terms energy: -143.613457 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -46.015 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: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -560.034889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.034889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.402390 (E_RNA) where: Base-Base interactions energy: -416.660 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.002 local terms energy: -144.391148 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -544.021291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.021291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.135134 (E_RNA) where: Base-Base interactions energy: -404.984 where: short stacking energy: -153.028 Base-Backbone interact. energy: 0.003 local terms energy: -139.153385 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -534.254389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.254389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.493920 (E_RNA) where: Base-Base interactions energy: -398.804 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.328 local terms energy: -135.361196 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -48.492 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: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -486.261475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.261475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.135003 (E_RNA) where: Base-Base interactions energy: -352.468 where: short stacking energy: -132.184 Base-Backbone interact. energy: -0.079 local terms energy: -136.587462 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 2.874 (S_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: 435 Temperature: 0.900000 Total energy: -602.368264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.368264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.740000 (E_RNA) where: Base-Base interactions energy: -439.431 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.017 local terms energy: -163.292134 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -49.623 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: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -595.113476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.113476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.474715 (E_RNA) where: Base-Base interactions energy: -430.038 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.343 local terms energy: -165.093711 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -586.492623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.492623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.719215 (E_RNA) where: Base-Base interactions energy: -428.248 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.866 local terms energy: -157.605308 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -575.423799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.423799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.009301 (E_RNA) where: Base-Base interactions energy: -428.216 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.001 local terms energy: -147.792082 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -50.662 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: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -569.595734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.595734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.165913 (E_RNA) where: Base-Base interactions energy: -413.276 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.046 local terms energy: -156.843265 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -561.683273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.683273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.227810 (E_RNA) where: Base-Base interactions energy: -412.546 where: short stacking energy: -155.073 Base-Backbone interact. energy: -0.253 local terms energy: -151.058719 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -561.383595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.383595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.159052 (E_RNA) where: Base-Base interactions energy: -419.123 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.001 local terms energy: -143.035076 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -541.797542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.797542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.097647 (E_RNA) where: Base-Base interactions energy: -404.663 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.003 local terms energy: -137.431960 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -548.442773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.442773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.415900 (E_RNA) where: Base-Base interactions energy: -409.938 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.255 local terms energy: -139.493718 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -485.896977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.896977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.412145 (E_RNA) where: Base-Base interactions energy: -366.266 where: short stacking energy: -135.847 Base-Backbone interact. energy: -0.449 local terms energy: -121.697181 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 2.515 (S_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: 436 Temperature: 0.900000 Total energy: -604.202412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.202412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.407202 (E_RNA) where: Base-Base interactions energy: -439.006 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.023 local terms energy: -165.378158 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -51.667 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: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -592.772872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.772872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.211139 (E_RNA) where: Base-Base interactions energy: -431.305 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.001 local terms energy: -161.905669 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -590.275388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.275388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.750776 (E_RNA) where: Base-Base interactions energy: -428.721 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.000 local terms energy: -162.029126 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -591.924484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.924484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.155899 (E_RNA) where: Base-Base interactions energy: -428.672 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.041 local terms energy: -163.442716 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -51.321 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: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -571.769215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.769215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.031914 (E_RNA) where: Base-Base interactions energy: -428.538 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.013 local terms energy: -144.707540 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -571.644256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.644256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.071242 (E_RNA) where: Base-Base interactions energy: -411.682 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.002 local terms energy: -160.387356 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -562.170816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.170816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.937417 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.047 local terms energy: -149.228317 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -564.204297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.204297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.394096 (E_RNA) where: Base-Base interactions energy: -414.303 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.001 local terms energy: -150.089619 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -544.083461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.083461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.583545 (E_RNA) where: Base-Base interactions energy: -405.159 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.239 local terms energy: -139.185499 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -46.824 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: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -474.789719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.789719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.996309 (E_RNA) where: Base-Base interactions energy: -357.134 where: short stacking energy: -129.238 Base-Backbone interact. energy: 0.758 local terms energy: -119.620199 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 1.207 (S_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: 437 Temperature: 0.900000 Total energy: -604.080686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.080686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.198656 (E_RNA) where: Base-Base interactions energy: -440.859 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.001 local terms energy: -163.339401 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -48.956 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: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -589.573592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.573592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.799432 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.000 local terms energy: -164.253733 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -581.869404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.869404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.602827 (E_RNA) where: Base-Base interactions energy: -421.232 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.003 local terms energy: -161.368126 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -583.477350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.477350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.787206 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.004 local terms energy: -154.429578 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -561.174448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.174448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.750179 (E_RNA) where: Base-Base interactions energy: -409.312 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.001 local terms energy: -153.385264 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -562.195565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.195565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.620976 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -153.318 Base-Backbone interact. energy: 0.063 local terms energy: -155.126352 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -563.375899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.375899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.660579 (E_RNA) where: Base-Base interactions energy: -425.416 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.001 local terms energy: -138.243496 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -51.225 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: 437 Temperature: 1.250000 Total energy: -544.660413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.660413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.663669 (E_RNA) where: Base-Base interactions energy: -405.421 where: short stacking energy: -157.061 Base-Backbone interact. energy: 0.183 local terms energy: -140.425078 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -547.232750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.232750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.708501 (E_RNA) where: Base-Base interactions energy: -409.351 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.007 local terms energy: -138.350538 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -48.048 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -446.944347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.944347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.438586 (E_RNA) where: Base-Base interactions energy: -330.463 where: short stacking energy: -125.851 Base-Backbone interact. energy: -0.282 local terms energy: -122.534398 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -589.585125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.585125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.878105 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.730 local terms energy: -168.901221 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -598.751293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.751293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.864289 (E_RNA) where: Base-Base interactions energy: -433.225 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.001 local terms energy: -165.639067 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -50.926 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: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -580.109403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.109403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.513044 (E_RNA) where: Base-Base interactions energy: -425.700 where: short stacking energy: -164.661 Base-Backbone interact. energy: -0.167 local terms energy: -154.646552 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -591.943135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.943135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.301613 (E_RNA) where: Base-Base interactions energy: -432.103 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.122 local terms energy: -160.076502 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -569.064443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.064443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.432913 (E_RNA) where: Base-Base interactions energy: -420.802 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.002 local terms energy: -149.214191 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -550.675781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.675781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.040081 (E_RNA) where: Base-Base interactions energy: -411.157 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.129 local terms energy: -141.547638 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -564.940966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.940966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.164036 (E_RNA) where: Base-Base interactions energy: -409.245 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.290 local terms energy: -155.628549 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -51.217 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: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -540.876277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.876277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.294879 (E_RNA) where: Base-Base interactions energy: -399.148 where: short stacking energy: -149.597 Base-Backbone interact. energy: -0.049 local terms energy: -142.097584 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -47.147 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: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -549.113358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.113358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.669876 (E_RNA) where: Base-Base interactions energy: -405.338 where: short stacking energy: -151.524 Base-Backbone interact. energy: -0.001 local terms energy: -144.331216 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -439.452267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.452267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.993674 (E_RNA) where: Base-Base interactions energy: -332.532 where: short stacking energy: -110.927 Base-Backbone interact. energy: -0.489 local terms energy: -110.973132 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 4.541 (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: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -604.700391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.700391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.002915 (E_RNA) where: Base-Base interactions energy: -438.408 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.001 local terms energy: -166.754111 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -594.906447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.906447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.428953 (E_RNA) where: Base-Base interactions energy: -434.458 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.010 local terms energy: -160.961137 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -48.784 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: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -586.756068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.756068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.153614 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -168.181 Base-Backbone interact. energy: -0.000 local terms energy: -159.815952 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -577.040357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.040357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.579503 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.137 local terms energy: -155.064886 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -52.283 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: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -570.908833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.908833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.928972 (E_RNA) where: Base-Base interactions energy: -416.510 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.001 local terms energy: -155.417761 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -568.766932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.766932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.082045 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.174 local terms energy: -157.897562 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -547.537642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.537642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.780974 (E_RNA) where: Base-Base interactions energy: -408.556 where: short stacking energy: -151.904 Base-Backbone interact. energy: -0.005 local terms energy: -139.219546 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -44.419 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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -531.842798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.842798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.440564 (E_RNA) where: Base-Base interactions energy: -394.893 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.003 local terms energy: -138.544911 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -47.198 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: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -532.865958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.865958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.202620 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.001 local terms energy: -132.610944 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -448.043251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.043251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.326509 (E_RNA) where: Base-Base interactions energy: -330.803 where: short stacking energy: -129.537 Base-Backbone interact. energy: -0.510 local terms energy: -119.167752 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -601.771462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.771462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.925001 (E_RNA) where: Base-Base interactions energy: -439.271 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.000 local terms energy: -163.271153 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -591.256822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.256822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.384600 (E_RNA) where: Base-Base interactions energy: -439.731 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.002 local terms energy: -151.651468 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -582.570227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.570227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.795730 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -170.450 Base-Backbone interact. energy: -0.001 local terms energy: -147.776570 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -592.723846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.723846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.212273 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.005 local terms energy: -168.221203 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -577.035952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.035952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.501262 (E_RNA) where: Base-Base interactions energy: -412.452 where: short stacking energy: -154.449 Base-Backbone interact. energy: -0.001 local terms energy: -165.047793 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -50.772 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: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -560.893950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.893950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.165505 (E_RNA) where: Base-Base interactions energy: -414.595 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.211 local terms energy: -147.287166 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -538.387339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.387339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.584876 (E_RNA) where: Base-Base interactions energy: -395.421 where: short stacking energy: -147.738 Base-Backbone interact. energy: -0.004 local terms energy: -143.160321 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -542.568472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.568472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.944204 (E_RNA) where: Base-Base interactions energy: -410.265 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.005 local terms energy: -132.778628 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -535.057689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.057689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.618137 (E_RNA) where: Base-Base interactions energy: -403.701 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.169 local terms energy: -131.747849 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -449.189415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.189415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.913619 (E_RNA) where: Base-Base interactions energy: -329.059 where: short stacking energy: -114.288 Base-Backbone interact. energy: 4.495 local terms energy: -127.349560 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 2.724 (S_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: 441 Temperature: 0.900000 Total energy: -597.718414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.718414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.377658 (E_RNA) where: Base-Base interactions energy: -435.583 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.001 local terms energy: -163.265440 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -606.167174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.167174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.838964 (E_RNA) where: Base-Base interactions energy: -440.679 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.135 local terms energy: -166.024462 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -583.000760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.000760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.553172 (E_RNA) where: Base-Base interactions energy: -424.744 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.043 local terms energy: -158.766309 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -49.920 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: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -583.689220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.689220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.016688 (E_RNA) where: Base-Base interactions energy: -432.530 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.123 local terms energy: -151.363307 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -577.505888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.505888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.066051 (E_RNA) where: Base-Base interactions energy: -415.846 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.002 local terms energy: -162.218155 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -554.788680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.788680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.976520 (E_RNA) where: Base-Base interactions energy: -417.535 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.010 local terms energy: -140.968678 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.537 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -548.483397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.483397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.967055 (E_RNA) where: Base-Base interactions energy: -404.928 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.496 local terms energy: -143.543446 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.810 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: 441 Temperature: 1.250000 Total energy: -560.802911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.802911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.348328 (E_RNA) where: Base-Base interactions energy: -421.447 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.003 local terms energy: -139.898958 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -48.404 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: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -528.920257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.920257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.443189 (E_RNA) where: Base-Base interactions energy: -410.934 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.005 local terms energy: -118.516541 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -441.772404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.772404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.586501 (E_RNA) where: Base-Base interactions energy: -335.832 where: short stacking energy: -121.535 Base-Backbone interact. energy: -0.042 local terms energy: -114.712148 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 8.814 (S_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: 442 Temperature: 0.900000 Total energy: -601.177455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.177455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.209727 (E_RNA) where: Base-Base interactions energy: -438.431 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.106 local terms energy: -162.672314 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -49.481 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: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -591.896417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.896417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.960719 (E_RNA) where: Base-Base interactions energy: -432.380 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.003 local terms energy: -159.577974 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -47.459 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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -584.459807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.459807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.873529 (E_RNA) where: Base-Base interactions energy: -422.333 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.242 local terms energy: -162.298320 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -590.792321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.792321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.940951 (E_RNA) where: Base-Base interactions energy: -434.396 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.000 local terms energy: -156.680576 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -568.250095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.250095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.448992 (E_RNA) where: Base-Base interactions energy: -413.886 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.281 local terms energy: -155.383511 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -563.328611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.328611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.508135 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.001 local terms energy: -136.818297 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -49.642 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: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -568.680398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.917030 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.284 local terms energy: -153.132851 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -543.508319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.508319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.647772 (E_RNA) where: Base-Base interactions energy: -401.562 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.028 local terms energy: -143.776581 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 1.139 (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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -527.083288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.083288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.216889 (E_RNA) where: Base-Base interactions energy: -395.457 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.010 local terms energy: -132.750421 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -466.469031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.469031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.878753 (E_RNA) where: Base-Base interactions energy: -341.561 where: short stacking energy: -128.586 Base-Backbone interact. energy: 2.421 local terms energy: -130.739157 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -596.992885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.992885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.314131 (E_RNA) where: Base-Base interactions energy: -435.208 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.415 local terms energy: -161.691407 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -589.629506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.629506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.043497 (E_RNA) where: Base-Base interactions energy: -425.185 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.035 local terms energy: -164.823777 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -50.980 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: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -586.239482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.239482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.610623 (E_RNA) where: Base-Base interactions energy: -429.923 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.239 local terms energy: -156.448418 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -48.634 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: 443 Temperature: 1.050000 Total energy: -577.597727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.597727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.947471 (E_RNA) where: Base-Base interactions energy: -420.305 where: short stacking energy: -162.539 Base-Backbone interact. energy: 0.518 local terms energy: -158.183494 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -579.124624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.124624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.328389 (E_RNA) where: Base-Base interactions energy: -439.482 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.001 local terms energy: -139.856740 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -575.932228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.932228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.157628 (E_RNA) where: Base-Base interactions energy: -417.183 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.007 local terms energy: -158.967292 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -565.150574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.150574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.425448 (E_RNA) where: Base-Base interactions energy: -414.785 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.003 local terms energy: -150.636927 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -550.214350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.214350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.556565 (E_RNA) where: Base-Base interactions energy: -414.483 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.006 local terms energy: -136.068033 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -47.180 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: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -544.040776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.040776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.399366 (E_RNA) where: Base-Base interactions energy: -410.776 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.006 local terms energy: -133.617131 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -48.176 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: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -486.811948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.811948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.377481 (E_RNA) where: Base-Base interactions energy: -371.861 where: short stacking energy: -139.938 Base-Backbone interact. energy: 2.307 local terms energy: -118.823465 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -35.602 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: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -595.860901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.860901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.954239 (E_RNA) where: Base-Base interactions energy: -431.954 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.172 local terms energy: -163.828367 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -598.072038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.072038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.279419 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.042 local terms energy: -164.808895 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -49.106 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: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -593.903547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.903547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.229611 (E_RNA) where: Base-Base interactions energy: -427.612 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.003 local terms energy: -166.614756 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -580.716573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.716573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.599556 (E_RNA) where: Base-Base interactions energy: -426.618 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.003 local terms energy: -156.951096 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -570.821329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.821329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.621872 (E_RNA) where: Base-Base interactions energy: -416.236 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.007 local terms energy: -155.378427 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -48.314 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: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -571.866474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.866474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.207522 (E_RNA) where: Base-Base interactions energy: -420.585 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.001 local terms energy: -151.641985 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -559.245906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.245906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.402217 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.022 local terms energy: -146.432102 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -546.339254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.339254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.075983 (E_RNA) where: Base-Base interactions energy: -413.681 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.001 local terms energy: -134.443527 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -546.210302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.210302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.520073 (E_RNA) where: Base-Base interactions energy: -410.663 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.003 local terms energy: -135.853859 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -493.112692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.112692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.167363 (E_RNA) where: Base-Base interactions energy: -364.022 where: short stacking energy: -128.315 Base-Backbone interact. energy: -0.774 local terms energy: -130.371495 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -605.446517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.446517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.849849 (E_RNA) where: Base-Base interactions energy: -437.115 where: short stacking energy: -172.556 Base-Backbone interact. energy: -0.201 local terms energy: -168.534315 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -50.584 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: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -598.334027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.334027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.410365 (E_RNA) where: Base-Base interactions energy: -437.533 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.000 local terms energy: -160.921192 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -587.346823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.346823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.476629 (E_RNA) where: Base-Base interactions energy: -429.579 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.004 local terms energy: -157.893638 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -49.374 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: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -584.462953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.462953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.872006 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.011 local terms energy: -163.644820 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -566.953884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.953884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.248577 (E_RNA) where: Base-Base interactions energy: -423.200 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.175 local terms energy: -144.825609 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -559.895060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.895060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.819266 (E_RNA) where: Base-Base interactions energy: -421.467 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.015 local terms energy: -139.337523 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -568.708765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.708765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.107878 (E_RNA) where: Base-Base interactions energy: -416.880 where: short stacking energy: -159.652 Base-Backbone interact. energy: -0.124 local terms energy: -152.103795 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -552.328120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.328120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.907314 (E_RNA) where: Base-Base interactions energy: -402.130 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.159 local terms energy: -150.618651 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -561.339411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.339411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.628251 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.001 local terms energy: -145.100026 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -50.414 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: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -494.807034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.807034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.117708 (E_RNA) where: Base-Base interactions energy: -367.343 where: short stacking energy: -136.524 Base-Backbone interact. energy: 0.222 local terms energy: -130.996986 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -607.948692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.948692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.216859 (E_RNA) where: Base-Base interactions energy: -438.149 where: short stacking energy: -174.297 Base-Backbone interact. energy: -0.001 local terms energy: -170.067574 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -592.868559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.868559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.033311 (E_RNA) where: Base-Base interactions energy: -429.758 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.001 local terms energy: -163.274579 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -50.585 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: 446 Temperature: 1.000000 Total energy: -590.672338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.672338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.423605 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.289 local terms energy: -160.857888 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -575.480119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.480119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.224463 (E_RNA) where: Base-Base interactions energy: -420.959 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.001 local terms energy: -155.611574 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -563.244505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.244505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.668506 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.044 local terms energy: -140.269840 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -549.636452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.636452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.375554 (E_RNA) where: Base-Base interactions energy: -405.222 where: short stacking energy: -154.520 Base-Backbone interact. energy: -0.002 local terms energy: -145.151828 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -565.096917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.096917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.381544 (E_RNA) where: Base-Base interactions energy: -417.664 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.173 local terms energy: -147.543842 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -49.017 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: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -568.546028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.546028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.920670 (E_RNA) where: Base-Base interactions energy: -424.887 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.213 local terms energy: -144.193739 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -502.054885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.054885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.471548 (E_RNA) where: Base-Base interactions energy: -368.434 where: short stacking energy: -137.692 Base-Backbone interact. energy: -0.916 local terms energy: -134.121349 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -538.618016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.618016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.128245 (E_RNA) where: Base-Base interactions energy: -393.101 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.893 local terms energy: -145.134012 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -46.197 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: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -604.694745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.694745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.971375 (E_RNA) where: Base-Base interactions energy: -438.817 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.579 local terms energy: -165.574988 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.963 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: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -592.055277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.055277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.086320 (E_RNA) where: Base-Base interactions energy: -433.566 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.000 local terms energy: -158.520665 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -49.265 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: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -592.253270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.253270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.483452 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.015 local terms energy: -168.128573 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -586.301630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.301630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.417607 (E_RNA) where: Base-Base interactions energy: -429.657 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.060 local terms energy: -157.359687 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -571.576355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.606816 (E_RNA) where: Base-Base interactions energy: -423.849 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.280 local terms energy: -149.676302 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -565.892946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.892946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.463582 (E_RNA) where: Base-Base interactions energy: -418.301 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.004 local terms energy: -148.158674 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -570.730377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.730377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.837364 (E_RNA) where: Base-Base interactions energy: -422.240 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.575 local terms energy: -149.214538 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -552.404922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.404922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.980708 (E_RNA) where: Base-Base interactions energy: -413.448 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.002 local terms energy: -139.530971 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -494.420389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.420389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.205670 (E_RNA) where: Base-Base interactions energy: -365.422 where: short stacking energy: -133.585 Base-Backbone interact. energy: -2.406 local terms energy: -127.378034 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -541.520214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.520214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.117157 (E_RNA) where: Base-Base interactions energy: -407.392 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.166 local terms energy: -134.559628 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -599.794757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.794757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.447666 (E_RNA) where: Base-Base interactions energy: -431.237 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.001 local terms energy: -169.209877 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -49.576 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: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -590.653130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.653130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.153894 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.613 local terms energy: -166.601966 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -588.089922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.089922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.510290 (E_RNA) where: Base-Base interactions energy: -427.147 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.020 local terms energy: -161.342928 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -581.855366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.855366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.168591 (E_RNA) where: Base-Base interactions energy: -421.742 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.480 local terms energy: -159.946520 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -49.714 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: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -579.417515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.417515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.036877 (E_RNA) where: Base-Base interactions energy: -425.490 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.576 local terms energy: -153.970074 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -50.556 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: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -565.295088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.295088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.643319 (E_RNA) where: Base-Base interactions energy: -407.941 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.001 local terms energy: -157.701992 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -48.148 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: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -557.994887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.994887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.633620 (E_RNA) where: Base-Base interactions energy: -412.203 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.001 local terms energy: -146.921795 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.639 (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: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -552.772422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.772422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.792171 (E_RNA) where: Base-Base interactions energy: -412.348 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.001 local terms energy: -142.189909 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -546.442436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.442436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.364275 (E_RNA) where: Base-Base interactions energy: -406.731 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.000 local terms energy: -140.633147 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -478.900717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.900717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.775979 (E_RNA) where: Base-Base interactions energy: -368.923 where: short stacking energy: -137.644 Base-Backbone interact. energy: -0.518 local terms energy: -112.334760 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 2.875 (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: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -604.690353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.690353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.834977 (E_RNA) where: Base-Base interactions energy: -442.533 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.000 local terms energy: -162.301838 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -52.028 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: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -600.852810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.852810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.283811 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.241 local terms energy: -169.529826 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -52.884 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: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -593.225227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.225227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.407417 (E_RNA) where: Base-Base interactions energy: -436.700 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.296 local terms energy: -156.410871 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -49.190 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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -582.430552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.430552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.803180 (E_RNA) where: Base-Base interactions energy: -430.435 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.003 local terms energy: -152.792684 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -593.828167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.828167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.086044 (E_RNA) where: Base-Base interactions energy: -433.960 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.005 local terms energy: -160.219268 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -576.472013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.472013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.905573 (E_RNA) where: Base-Base interactions energy: -412.175 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.001 local terms energy: -164.730119 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.761 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: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -556.838992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.838992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.111728 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.001 local terms energy: -148.067559 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -545.192972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.192972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.489305 (E_RNA) where: Base-Base interactions energy: -412.858 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.790 local terms energy: -131.841367 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -548.783801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.783801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.178591 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -157.362 Base-Backbone interact. energy: -0.014 local terms energy: -140.574450 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -475.792408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.792408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.474679 (E_RNA) where: Base-Base interactions energy: -356.199 where: short stacking energy: -133.180 Base-Backbone interact. energy: 1.757 local terms energy: -129.032624 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 7.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -607.952443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.952443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.620466 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.000 local terms energy: -173.253911 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -52.215 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: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -590.194940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.194940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.668575 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.000 local terms energy: -159.268686 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -51.377 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: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -583.341726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.341726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.506377 (E_RNA) where: Base-Base interactions energy: -421.346 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.002 local terms energy: -162.263164 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -575.738870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.738870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.390682 (E_RNA) where: Base-Base interactions energy: -421.545 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.001 local terms energy: -154.844124 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -582.398590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.398590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.755323 (E_RNA) where: Base-Base interactions energy: -429.696 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.005 local terms energy: -153.053559 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -50.511 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: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -574.343094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.343094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.513776 (E_RNA) where: Base-Base interactions energy: -420.677 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.001 local terms energy: -154.498482 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -559.355842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.355842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.018396 (E_RNA) where: Base-Base interactions energy: -410.314 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.047 local terms energy: -149.658040 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -550.962936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.962936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.491341 (E_RNA) where: Base-Base interactions energy: -407.627 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.002 local terms energy: -143.862385 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -562.880568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.880568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.380792 (E_RNA) where: Base-Base interactions energy: -412.129 where: short stacking energy: -153.703 Base-Backbone interact. energy: -0.157 local terms energy: -151.288295 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -481.350527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.350527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.857519 (E_RNA) where: Base-Base interactions energy: -364.770 where: short stacking energy: -135.305 Base-Backbone interact. energy: 0.474 local terms energy: -121.561221 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -600.818518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.818518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.140988 (E_RNA) where: Base-Base interactions energy: -439.983 where: short stacking energy: -173.835 Base-Backbone interact. energy: -0.001 local terms energy: -161.156322 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -587.282926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.282926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.817336 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.001 local terms energy: -165.281569 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -50.206 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: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -581.422327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.422327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.035566 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.291 local terms energy: -158.794897 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -50.582 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: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -579.617240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.617240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.044064 (E_RNA) where: Base-Base interactions energy: -426.720 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.001 local terms energy: -153.322437 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -50.813 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: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -571.589436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.589436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.348392 (E_RNA) where: Base-Base interactions energy: -414.351 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.313 local terms energy: -158.352540 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -569.933090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.933090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.171992 (E_RNA) where: Base-Base interactions energy: -418.181 where: short stacking energy: -156.880 Base-Backbone interact. energy: -0.173 local terms energy: -151.818143 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -48.141 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: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -558.388420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.388420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.821576 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -154.324 Base-Backbone interact. energy: -0.001 local terms energy: -149.805848 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -555.563605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.563605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.090495 (E_RNA) where: Base-Base interactions energy: -414.277 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.448 local terms energy: -141.365710 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -533.257887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.257887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.568852 (E_RNA) where: Base-Base interactions energy: -398.543 where: short stacking energy: -154.059 Base-Backbone interact. energy: -0.023 local terms energy: -135.003034 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -47.433 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: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -486.973905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.973905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.682238 (E_RNA) where: Base-Base interactions energy: -361.463 where: short stacking energy: -139.577 Base-Backbone interact. energy: 0.681 local terms energy: -127.900514 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 1.708 (S_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: 452 Temperature: 0.900000 Total energy: -601.808175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.808175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.012786 (E_RNA) where: Base-Base interactions energy: -448.911 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.001 local terms energy: -153.101335 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -48.717 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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -593.718674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.718674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.797567 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.585 local terms energy: -161.401268 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -590.900814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.900814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.353582 (E_RNA) where: Base-Base interactions energy: -432.940 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.012 local terms energy: -158.401367 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -587.239172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.239172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.731008 (E_RNA) where: Base-Base interactions energy: -433.994 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.006 local terms energy: -153.730959 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -49.507 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: 452 Temperature: 1.100000 Total energy: -574.528186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.528186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.310754 (E_RNA) where: Base-Base interactions energy: -428.024 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.123 local terms energy: -147.164211 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -557.415853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.415853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.855971 (E_RNA) where: Base-Base interactions energy: -415.713 where: short stacking energy: -163.033 Base-Backbone interact. energy: -0.289 local terms energy: -143.285092 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -571.270476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.270476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.505948 (E_RNA) where: Base-Base interactions energy: -416.761 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.002 local terms energy: -154.743503 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -555.176586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.176586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.148184 (E_RNA) where: Base-Base interactions energy: -410.339 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.445 local terms energy: -145.911924 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -533.810456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.810456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.517840 (E_RNA) where: Base-Base interactions energy: -393.488 where: short stacking energy: -148.853 Base-Backbone interact. energy: -0.294 local terms energy: -140.735989 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -471.164191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.164191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.596965 (E_RNA) where: Base-Base interactions energy: -350.504 where: short stacking energy: -130.223 Base-Backbone interact. energy: 1.912 local terms energy: -131.004183 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 8.433 (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: 453 Temperature: 0.900000 Total energy: -605.723653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.723653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.757584 (E_RNA) where: Base-Base interactions energy: -442.996 where: short stacking energy: -175.176 Base-Backbone interact. energy: -0.000 local terms energy: -162.761511 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -591.399395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.399395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.918668 (E_RNA) where: Base-Base interactions energy: -431.337 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.158 local terms energy: -163.121448 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.698 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -585.595501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.595501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.263209 (E_RNA) where: Base-Base interactions energy: -429.055 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.045 local terms energy: -157.163102 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -50.998 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: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -574.377364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.377364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.082902 (E_RNA) where: Base-Base interactions energy: -417.624 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.572 local terms energy: -156.886624 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -581.445834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.445834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.591031 (E_RNA) where: Base-Base interactions energy: -431.615 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.168 local terms energy: -149.808684 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -49.205 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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -560.402549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.402549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.651874 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.003 local terms energy: -134.517814 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -558.540318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.540318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.505244 (E_RNA) where: Base-Base interactions energy: -410.156 where: short stacking energy: -153.603 Base-Backbone interact. energy: -0.004 local terms energy: -149.345318 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -560.686587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.686587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.350518 (E_RNA) where: Base-Base interactions energy: -413.215 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.005 local terms energy: -148.268450 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -529.706535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.706535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.818102 (E_RNA) where: Base-Base interactions energy: -399.717 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.187 local terms energy: -132.529171 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -488.829643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.829643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.752316 (E_RNA) where: Base-Base interactions energy: -350.995 where: short stacking energy: -123.427 Base-Backbone interact. energy: -0.000 local terms energy: -139.756837 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 1.923 (S_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: 454 Temperature: 0.900000 Total energy: -614.278003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.278003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.520619 (E_RNA) where: Base-Base interactions energy: -450.930 where: short stacking energy: -179.346 Base-Backbone interact. energy: -0.004 local terms energy: -166.155357 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.569 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -598.050632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.050632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.328819 (E_RNA) where: Base-Base interactions energy: -430.472 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.071 local terms energy: -167.786292 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -573.705108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.705108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.291573 (E_RNA) where: Base-Base interactions energy: -417.997 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.001 local terms energy: -156.293463 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -48.183 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: 454 Temperature: 1.050000 Total energy: -575.007238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.007238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.166777 (E_RNA) where: Base-Base interactions energy: -422.223 where: short stacking energy: -165.636 Base-Backbone interact. energy: 0.386 local terms energy: -153.330220 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -48.745 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: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -578.999673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.999673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265216 (E_RNA) where: Base-Base interactions energy: -420.418 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.632 local terms energy: -159.343279 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -563.398342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.398342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.053722 (E_RNA) where: Base-Base interactions energy: -413.449 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.003 local terms energy: -150.605484 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -570.182665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.182665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.838936 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.123 local terms energy: -148.854666 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -555.315749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.315749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.769788 (E_RNA) where: Base-Base interactions energy: -412.698 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.001 local terms energy: -143.071585 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -540.962877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.962877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.311542 (E_RNA) where: Base-Base interactions energy: -412.438 where: short stacking energy: -160.019 Base-Backbone interact. energy: 0.154 local terms energy: -129.027164 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -44.943 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: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -502.228334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.228334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.618424 (E_RNA) where: Base-Base interactions energy: -379.173 where: short stacking energy: -138.092 Base-Backbone interact. energy: -0.008 local terms energy: -127.437012 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -595.741879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.741879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.853966 (E_RNA) where: Base-Base interactions energy: -440.056 where: short stacking energy: -174.970 Base-Backbone interact. energy: -0.000 local terms energy: -157.346348 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -596.985719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.985719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.150002 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.001 local terms energy: -159.562324 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -598.689274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.689274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.072142 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.001 local terms energy: -161.808181 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -589.675452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.675452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.286913 (E_RNA) where: Base-Base interactions energy: -440.902 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.002 local terms energy: -149.383101 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -49.851 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: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -575.369519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.369519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.680697 (E_RNA) where: Base-Base interactions energy: -423.989 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.003 local terms energy: -151.688966 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -557.708519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.708519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.967878 (E_RNA) where: Base-Base interactions energy: -410.095 where: short stacking energy: -156.975 Base-Backbone interact. energy: -0.001 local terms energy: -147.872044 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -49.442 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: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -560.189777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.189777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.876844 (E_RNA) where: Base-Base interactions energy: -414.016 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.176 local terms energy: -146.684468 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -560.043539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.043539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.429152 (E_RNA) where: Base-Base interactions energy: -406.604 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.001 local terms energy: -155.452332 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -540.516264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.516264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.806512 (E_RNA) where: Base-Base interactions energy: -404.650 where: short stacking energy: -157.564 Base-Backbone interact. energy: 0.971 local terms energy: -138.127680 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -500.608567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.608567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.577613 (E_RNA) where: Base-Base interactions energy: -367.133 where: short stacking energy: -134.252 Base-Backbone interact. energy: -1.526 local terms energy: -133.918001 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 1.969 (S_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: 456 Temperature: 0.900000 Total energy: -595.238609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.238609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.380218 (E_RNA) where: Base-Base interactions energy: -436.937 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.166 local terms energy: -158.982250 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -587.974133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.974133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.409357 (E_RNA) where: Base-Base interactions energy: -422.731 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.003 local terms energy: -165.675485 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.277 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: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -594.151085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.151085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.290927 (E_RNA) where: Base-Base interactions energy: -426.561 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.281 local terms energy: -167.448445 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -48.684 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: 456 Temperature: 1.050000 Total energy: -585.715351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.715351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.318605 (E_RNA) where: Base-Base interactions energy: -428.257 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.010 local terms energy: -158.052057 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.810 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: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -567.463736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.463736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.581251 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.003 local terms energy: -150.036631 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -569.086644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.086644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.319416 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.042 local terms energy: -151.923880 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -51.853 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: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -571.758455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.758455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.443298 (E_RNA) where: Base-Base interactions energy: -420.622 where: short stacking energy: -161.664 Base-Backbone interact. energy: 0.090 local terms energy: -151.911066 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -48.830 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: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -564.849308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.849308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.246920 (E_RNA) where: Base-Base interactions energy: -405.395 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.003 local terms energy: -159.848597 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.336 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: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -550.132197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.132197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.981786 (E_RNA) where: Base-Base interactions energy: -403.345 where: short stacking energy: -149.528 Base-Backbone interact. energy: -0.156 local terms energy: -147.480202 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -499.708802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.708802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.067788 (E_RNA) where: Base-Base interactions energy: -372.812 where: short stacking energy: -142.990 Base-Backbone interact. energy: 0.051 local terms energy: -131.306609 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -601.027599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.027599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.197433 (E_RNA) where: Base-Base interactions energy: -437.393 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.001 local terms energy: -163.802921 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -590.057816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.057816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.412787 (E_RNA) where: Base-Base interactions energy: -428.370 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.133 local terms energy: -161.909263 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -49.898 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: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -585.022649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.022649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.655794 (E_RNA) where: Base-Base interactions energy: -420.863 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.043 local terms energy: -164.749299 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -51.335 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: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -573.451673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.451673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.605424 (E_RNA) where: Base-Base interactions energy: -417.933 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.000 local terms energy: -156.516841 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -580.274363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.274363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.816321 (E_RNA) where: Base-Base interactions energy: -420.269 where: short stacking energy: -168.139 Base-Backbone interact. energy: 0.229 local terms energy: -160.776740 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -51.266 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: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -565.802946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.802946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.535741 (E_RNA) where: Base-Base interactions energy: -416.453 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.009 local terms energy: -150.073842 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -564.077760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.077760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.303513 (E_RNA) where: Base-Base interactions energy: -420.810 where: short stacking energy: -161.371 Base-Backbone interact. energy: -0.282 local terms energy: -143.211485 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -565.723134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.723134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.459120 (E_RNA) where: Base-Base interactions energy: -419.956 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.021 local terms energy: -146.482023 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -558.274406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.274406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.773901 (E_RNA) where: Base-Base interactions energy: -416.137 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.043 local terms energy: -142.593180 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -483.895304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.895304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.934783 (E_RNA) where: Base-Base interactions energy: -371.632 where: short stacking energy: -132.318 Base-Backbone interact. energy: -0.010 local terms energy: -113.292940 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -592.473239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.473239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.635471 (E_RNA) where: Base-Base interactions energy: -434.959 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.041 local terms energy: -157.635616 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -52.274 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: 458 Temperature: 0.950000 Total energy: -606.999936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.999936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.383710 (E_RNA) where: Base-Base interactions energy: -433.355 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.000 local terms energy: -174.028650 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -590.433133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.433133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.619916 (E_RNA) where: Base-Base interactions energy: -433.931 where: short stacking energy: -167.104 Base-Backbone interact. energy: 0.388 local terms energy: -157.077027 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -574.302036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.302036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.456855 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.007 local terms energy: -156.298535 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -575.654037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.654037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.313458 (E_RNA) where: Base-Base interactions energy: -409.610 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.239 local terms energy: -166.464905 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -567.904407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.904407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.615160 (E_RNA) where: Base-Base interactions energy: -413.639 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.001 local terms energy: -154.975345 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -563.964036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.964036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.487569 (E_RNA) where: Base-Base interactions energy: -420.349 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.005 local terms energy: -144.133207 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -559.704486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.704486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.575507 (E_RNA) where: Base-Base interactions energy: -413.105 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.471 local terms energy: -146.999655 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -45.736 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: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -554.799190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.799190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.806253 (E_RNA) where: Base-Base interactions energy: -412.318 where: short stacking energy: -160.881 Base-Backbone interact. energy: 1.618 local terms energy: -146.106731 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -488.082932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.082932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.872501 (E_RNA) where: Base-Base interactions energy: -366.244 where: short stacking energy: -135.117 Base-Backbone interact. energy: -0.047 local terms energy: -126.581707 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -594.437223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.437223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.018912 (E_RNA) where: Base-Base interactions energy: -435.829 where: short stacking energy: -172.878 Base-Backbone interact. energy: -0.015 local terms energy: -159.174978 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -48.664 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: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -600.838903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.838903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.239162 (E_RNA) where: Base-Base interactions energy: -436.515 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.042 local terms energy: -164.682005 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -51.658 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: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -591.699988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.699988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.799798 (E_RNA) where: Base-Base interactions energy: -433.883 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.156 local terms energy: -157.760319 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -50.303 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: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -590.202426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.202426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.638232 (E_RNA) where: Base-Base interactions energy: -426.029 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.031 local terms energy: -164.858468 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -576.741696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.741696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.009329 (E_RNA) where: Base-Base interactions energy: -422.173 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.238 local terms energy: -157.094713 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -572.982598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.982598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.169580 (E_RNA) where: Base-Base interactions energy: -424.838 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.001 local terms energy: -148.330759 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -560.413655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.413655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.519413 (E_RNA) where: Base-Base interactions energy: -411.952 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.001 local terms energy: -149.200332 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -557.673002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.673002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.967980 (E_RNA) where: Base-Base interactions energy: -412.174 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.001 local terms energy: -145.793180 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.458 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: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -543.779379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.779379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.256632 (E_RNA) where: Base-Base interactions energy: -399.575 where: short stacking energy: -155.163 Base-Backbone interact. energy: -0.439 local terms energy: -144.242551 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -477.741560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.741560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.063222 (E_RNA) where: Base-Base interactions energy: -343.106 where: short stacking energy: -128.963 Base-Backbone interact. energy: 0.837 local terms energy: -139.794072 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -607.757951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.757951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.263409 (E_RNA) where: Base-Base interactions energy: -441.800 where: short stacking energy: -171.898 Base-Backbone interact. energy: -0.001 local terms energy: -166.462069 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -52.174 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: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -591.671688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.671688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.150644 (E_RNA) where: Base-Base interactions energy: -432.852 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.042 local terms energy: -159.256970 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -48.890 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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -594.422673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.422673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.777286 (E_RNA) where: Base-Base interactions energy: -434.583 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.002 local terms energy: -160.226653 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -589.828748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.828748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.208324 (E_RNA) where: Base-Base interactions energy: -432.072 where: short stacking energy: -171.568 Base-Backbone interact. energy: -0.291 local terms energy: -159.168802 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -596.123794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.123794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.627534 (E_RNA) where: Base-Base interactions energy: -428.853 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.000 local terms energy: -167.774032 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -51.305 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: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -559.439847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.439847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.084039 (E_RNA) where: Base-Base interactions energy: -416.232 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.005 local terms energy: -145.088509 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -568.012642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.012642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.753012 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.003 local terms energy: -152.848433 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -553.815907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.815907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.574458 (E_RNA) where: Base-Base interactions energy: -403.519 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.007 local terms energy: -151.398188 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -546.442689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.442689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.075712 (E_RNA) where: Base-Base interactions energy: -405.293 where: short stacking energy: -154.139 Base-Backbone interact. energy: -0.004 local terms energy: -141.778570 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -489.866722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.866722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.923950 (E_RNA) where: Base-Base interactions energy: -367.795 where: short stacking energy: -139.427 Base-Backbone interact. energy: -0.371 local terms energy: -122.757858 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -605.300141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.300141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.644795 (E_RNA) where: Base-Base interactions energy: -438.646 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.002 local terms energy: -166.997018 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -52.400 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: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -591.257338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.257338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.373631 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -159.175 Base-Backbone interact. energy: -0.009 local terms energy: -168.849538 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -588.823150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.823150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.069784 (E_RNA) where: Base-Base interactions energy: -431.047 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.002 local terms energy: -158.020469 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -51.021 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: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -595.114663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.114663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.519209 (E_RNA) where: Base-Base interactions energy: -432.033 where: short stacking energy: -169.124 Base-Backbone interact. energy: -0.589 local terms energy: -162.898126 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -579.022912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.022912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.310227 (E_RNA) where: Base-Base interactions energy: -422.040 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.001 local terms energy: -157.269087 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -49.671 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: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -565.670735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.670735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.385665 (E_RNA) where: Base-Base interactions energy: -417.317 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.083 local terms energy: -149.871400 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.715 (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: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -560.747954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.747954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.052067 (E_RNA) where: Base-Base interactions energy: -410.221 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.087 local terms energy: -151.367116 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -553.503550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.503550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.071934 (E_RNA) where: Base-Base interactions energy: -402.518 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.000 local terms energy: -151.553718 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -561.856240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.856240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.143949 (E_RNA) where: Base-Base interactions energy: -419.419 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.005 local terms energy: -142.720389 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -49.939 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: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -485.651791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.651791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.499520 (E_RNA) where: Base-Base interactions energy: -352.984 where: short stacking energy: -131.807 Base-Backbone interact. energy: -1.448 local terms energy: -136.067925 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -599.685747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.685747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.988680 (E_RNA) where: Base-Base interactions energy: -436.357 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.002 local terms energy: -163.629786 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.847 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: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -592.010442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.010442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.299919 (E_RNA) where: Base-Base interactions energy: -427.961 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.133 local terms energy: -164.205818 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -51.429 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: 462 Temperature: 1.000000 Total energy: -591.527433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.527433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.742881 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.156 local terms energy: -159.465501 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -584.167692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.167692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.348564 (E_RNA) where: Base-Base interactions energy: -430.794 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.001 local terms energy: -153.553517 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -49.349 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: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -574.163556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.163556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860923 (E_RNA) where: Base-Base interactions energy: -424.053 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.001 local terms energy: -151.137744 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -570.630512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.630512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.363232 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.001 local terms energy: -151.444528 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -568.541216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.541216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.802111 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.575 local terms energy: -146.787274 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -552.800701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.800701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.139426 (E_RNA) where: Base-Base interactions energy: -411.648 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.057 local terms energy: -143.461372 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -559.555323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.555323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.152961 (E_RNA) where: Base-Base interactions energy: -404.051 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.002 local terms energy: -156.221363 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -494.149395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.149395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.954021 (E_RNA) where: Base-Base interactions energy: -369.319 where: short stacking energy: -138.568 Base-Backbone interact. energy: -0.034 local terms energy: -126.600313 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -603.798485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.798485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.022360 (E_RNA) where: Base-Base interactions energy: -445.398 where: short stacking energy: -174.264 Base-Backbone interact. energy: -0.001 local terms energy: -158.623704 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -51.040 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: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -601.680535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.680535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.718592 (E_RNA) where: Base-Base interactions energy: -435.459 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.001 local terms energy: -166.259040 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -596.658757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.658757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.264870 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.001 local terms energy: -165.177476 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -51.754 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: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -582.179783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.179783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.153803 (E_RNA) where: Base-Base interactions energy: -424.231 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.001 local terms energy: -158.921779 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -50.896 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: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -577.278599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.278599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.490004 (E_RNA) where: Base-Base interactions energy: -429.257 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.003 local terms energy: -148.229844 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -564.494644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.494644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.017644 (E_RNA) where: Base-Base interactions energy: -416.794 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.239 local terms energy: -147.984518 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -562.787473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.787473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.699013 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.003 local terms energy: -152.770963 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -570.800845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.800845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.209795 (E_RNA) where: Base-Base interactions energy: -426.638 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.239 local terms energy: -144.476602 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.409 (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: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -550.710256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.710256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.068839 (E_RNA) where: Base-Base interactions energy: -407.792 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.051 local terms energy: -144.618979 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -484.055484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.055484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.992093 (E_RNA) where: Base-Base interactions energy: -358.997 where: short stacking energy: -136.137 Base-Backbone interact. energy: 3.979 local terms energy: -129.973986 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -608.980981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.980981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.144656 (E_RNA) where: Base-Base interactions energy: -442.600 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.238 local terms energy: -166.531790 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -593.784039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.784039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.926229 (E_RNA) where: Base-Base interactions energy: -445.435 where: short stacking energy: -172.744 Base-Backbone interact. energy: -0.122 local terms energy: -148.368641 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -51.803 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: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -588.178243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.178243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.493709 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -166.884 Base-Backbone interact. energy: 0.123 local terms energy: -155.212342 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -49.382 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: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -584.131547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.131547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.277034 (E_RNA) where: Base-Base interactions energy: -424.634 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.123 local terms energy: -159.520528 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -48.957 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: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -575.642931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.642931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.971346 (E_RNA) where: Base-Base interactions energy: -430.347 where: short stacking energy: -166.123 Base-Backbone interact. energy: 0.838 local terms energy: -148.768842 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -573.450834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.450834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.594549 (E_RNA) where: Base-Base interactions energy: -421.898 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.001 local terms energy: -151.695627 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -47.094 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: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -555.228281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.228281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.405737 (E_RNA) where: Base-Base interactions energy: -405.512 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.006 local terms energy: -149.887588 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -540.203677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.203677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.218829 (E_RNA) where: Base-Base interactions energy: -400.832 where: short stacking energy: -150.372 Base-Backbone interact. energy: -0.029 local terms energy: -140.357852 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 1.015 (S_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: 464 Temperature: 1.300000 Total energy: -550.269398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.269398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.855144 (E_RNA) where: Base-Base interactions energy: -400.222 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.018 local terms energy: -151.615003 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -47.250 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: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -497.975484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.975484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.866019 (E_RNA) where: Base-Base interactions energy: -363.916 where: short stacking energy: -136.410 Base-Backbone interact. energy: -1.227 local terms energy: -136.723172 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -609.941419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.941419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.348262 (E_RNA) where: Base-Base interactions energy: -438.606 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.003 local terms energy: -171.995567 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -593.498297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.498297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.951896 (E_RNA) where: Base-Base interactions energy: -431.594 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.009 local terms energy: -162.348286 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -594.401599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.401599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.840967 (E_RNA) where: Base-Base interactions energy: -431.331 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.284 local terms energy: -163.258279 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -587.077030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.077030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.250220 (E_RNA) where: Base-Base interactions energy: -428.436 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.002 local terms energy: -158.812735 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -569.676316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.676316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.386485 (E_RNA) where: Base-Base interactions energy: -415.560 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.021 local terms energy: -154.805517 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -49.090 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: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -567.244890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.244890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.840317 (E_RNA) where: Base-Base interactions energy: -419.003 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.018 local terms energy: -148.819294 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -46.128 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: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -559.411602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.411602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.361446 (E_RNA) where: Base-Base interactions energy: -409.872 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.002 local terms energy: -150.487322 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -547.907037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.907037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.262359 (E_RNA) where: Base-Base interactions energy: -414.862 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.014 local terms energy: -134.833349 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -530.206772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.206772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.686581 (E_RNA) where: Base-Base interactions energy: -400.408 where: short stacking energy: -149.049 Base-Backbone interact. energy: -0.449 local terms energy: -129.829534 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -46.437 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: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -494.805841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.805841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.833053 (E_RNA) where: Base-Base interactions energy: -372.548 where: short stacking energy: -140.006 Base-Backbone interact. energy: 0.199 local terms energy: -126.483843 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -603.368858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.368858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.458905 (E_RNA) where: Base-Base interactions energy: -439.581 where: short stacking energy: -173.010 Base-Backbone interact. energy: -0.002 local terms energy: -163.875718 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -51.483 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: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -595.353124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.353124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.691992 (E_RNA) where: Base-Base interactions energy: -432.111 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.008 local terms energy: -163.572176 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -590.797065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.797065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.326527 (E_RNA) where: Base-Base interactions energy: -433.923 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.001 local terms energy: -157.401677 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -51.457 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: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -588.480526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.480526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.878975 (E_RNA) where: Base-Base interactions energy: -424.537 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.002 local terms energy: -164.339634 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -49.470 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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -569.842335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.842335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.169520 (E_RNA) where: Base-Base interactions energy: -420.384 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.619 local terms energy: -149.165911 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -567.108557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.108557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.466575 (E_RNA) where: Base-Base interactions energy: -412.325 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.003 local terms energy: -155.139486 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -46.513 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: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -568.494643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.494643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.522968 (E_RNA) where: Base-Base interactions energy: -427.054 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.002 local terms energy: -143.121422 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -566.890256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.890256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.515136 (E_RNA) where: Base-Base interactions energy: -414.851 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.162 local terms energy: -152.502632 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.585 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: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -531.660010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.660010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.490012 (E_RNA) where: Base-Base interactions energy: -399.841 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.014 local terms energy: -132.634742 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -504.219209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.219209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.093160 (E_RNA) where: Base-Base interactions energy: -372.719 where: short stacking energy: -142.319 Base-Backbone interact. energy: -0.296 local terms energy: -132.077450 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -39.456 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: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -603.787696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.787696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.963633 (E_RNA) where: Base-Base interactions energy: -445.560 where: short stacking energy: -173.060 Base-Backbone interact. energy: -0.001 local terms energy: -158.402414 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -590.289556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.289556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.974814 (E_RNA) where: Base-Base interactions energy: -426.801 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.043 local terms energy: -164.130777 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -585.475905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.475905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.074814 (E_RNA) where: Base-Base interactions energy: -426.595 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.011 local terms energy: -159.469039 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.126 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: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -582.188659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.188659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.557297 (E_RNA) where: Base-Base interactions energy: -416.600 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.002 local terms energy: -166.390429 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.369 (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: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -571.912306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.912306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.522447 (E_RNA) where: Base-Base interactions energy: -418.322 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.000 local terms energy: -154.200271 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -49.032 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: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -568.171409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.171409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696273 (E_RNA) where: Base-Base interactions energy: -422.220 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.007 local terms energy: -148.716812 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -557.889891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.889891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.459383 (E_RNA) where: Base-Base interactions energy: -412.366 where: short stacking energy: -157.571 Base-Backbone interact. energy: 1.641 local terms energy: -147.897536 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -549.561928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.561928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.914400 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.001 local terms energy: -133.480000 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -548.030898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.030898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.355374 (E_RNA) where: Base-Base interactions energy: -406.877 where: short stacking energy: -158.087 Base-Backbone interact. energy: -0.042 local terms energy: -142.714720 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -479.229439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.229439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.510508 (E_RNA) where: Base-Base interactions energy: -354.747 where: short stacking energy: -130.094 Base-Backbone interact. energy: 1.283 local terms energy: -129.046353 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -599.484629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.484629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.825882 (E_RNA) where: Base-Base interactions energy: -435.220 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.003 local terms energy: -165.055025 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -593.883685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.883685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.027764 (E_RNA) where: Base-Base interactions energy: -426.888 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.122 local terms energy: -167.017719 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -595.777624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.777624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.807403 (E_RNA) where: Base-Base interactions energy: -434.457 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.004 local terms energy: -161.346779 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -580.643831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.643831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.778660 (E_RNA) where: Base-Base interactions energy: -425.950 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.002 local terms energy: -154.827310 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -573.048602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.048602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.550336 (E_RNA) where: Base-Base interactions energy: -417.765 where: short stacking energy: -160.092 Base-Backbone interact. energy: -0.002 local terms energy: -155.841532 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -584.192658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.192658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.111660 (E_RNA) where: Base-Base interactions energy: -423.355 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.574 local terms energy: -161.181884 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.919 (S_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: 468 Temperature: 1.200000 Total energy: -544.202264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.202264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.745465 (E_RNA) where: Base-Base interactions energy: -395.032 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.577 local terms energy: -149.136276 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -48.242 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: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -549.595978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.595978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.249967 (E_RNA) where: Base-Base interactions energy: -408.168 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.003 local terms energy: -142.232616 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -537.850652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.850652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.922675 (E_RNA) where: Base-Base interactions energy: -406.113 where: short stacking energy: -156.442 Base-Backbone interact. energy: -0.018 local terms energy: -133.814254 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -509.224336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.224336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.013414 (E_RNA) where: Base-Base interactions energy: -382.223 where: short stacking energy: -139.648 Base-Backbone interact. energy: 1.959 local terms energy: -131.749196 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -597.171312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.171312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.452943 (E_RNA) where: Base-Base interactions energy: -438.813 where: short stacking energy: -171.487 Base-Backbone interact. energy: -0.001 local terms energy: -160.819479 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -602.532838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.532838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.275801 (E_RNA) where: Base-Base interactions energy: -437.157 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.001 local terms energy: -166.117965 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -50.365 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: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -586.229955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.229955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.401793 (E_RNA) where: Base-Base interactions energy: -434.955 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.010 local terms energy: -151.436922 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -47.870 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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -582.571781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.923026 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.287 local terms energy: -161.208966 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -48.478 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: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -562.573649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.573649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.998306 (E_RNA) where: Base-Base interactions energy: -412.244 where: short stacking energy: -155.709 Base-Backbone interact. energy: -0.001 local terms energy: -150.753037 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -563.587067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.587067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.840598 (E_RNA) where: Base-Base interactions energy: -417.138 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.116 local terms energy: -146.750257 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -564.172519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.172519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.573162 (E_RNA) where: Base-Base interactions energy: -406.955 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.009 local terms energy: -157.609402 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -551.768301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.768301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.297832 (E_RNA) where: Base-Base interactions energy: -410.114 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.003 local terms energy: -143.621776 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -557.309992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.309992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.455091 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -150.830 Base-Backbone interact. energy: -0.575 local terms energy: -152.180536 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -481.218754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.218754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.986934 (E_RNA) where: Base-Base interactions energy: -362.509 where: short stacking energy: -135.151 Base-Backbone interact. energy: -0.189 local terms energy: -119.288595 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -34.493 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: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -603.080021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.080021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.132192 (E_RNA) where: Base-Base interactions energy: -433.045 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.630 local terms energy: -169.456282 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -50.308 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: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -600.492620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.492620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.924984 (E_RNA) where: Base-Base interactions energy: -440.910 where: short stacking energy: -176.983 Base-Backbone interact. energy: -0.001 local terms energy: -160.014365 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -49.118 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: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -584.444081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.444081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.736123 (E_RNA) where: Base-Base interactions energy: -427.378 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.239 local terms energy: -157.119507 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -579.077177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.077177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.318436 (E_RNA) where: Base-Base interactions energy: -428.117 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.002 local terms energy: -151.789535 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -569.088752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.088752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.302731 (E_RNA) where: Base-Base interactions energy: -416.912 where: short stacking energy: -158.742 Base-Backbone interact. energy: -0.005 local terms energy: -152.386063 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -558.974753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.974753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.322574 (E_RNA) where: Base-Base interactions energy: -416.096 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.281 local terms energy: -142.945589 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -46.617 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: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -557.522533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.522533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.878556 (E_RNA) where: Base-Base interactions energy: -413.001 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.275 local terms energy: -144.602850 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -560.818424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.818424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.062830 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.008 local terms energy: -152.381120 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -48.631 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: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -549.112370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.112370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.960771 (E_RNA) where: Base-Base interactions energy: -405.648 where: short stacking energy: -157.218 Base-Backbone interact. energy: 0.641 local terms energy: -144.954695 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -47.838 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: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -486.144602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.144602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.839334 (E_RNA) where: Base-Base interactions energy: -369.234 where: short stacking energy: -129.957 Base-Backbone interact. energy: 0.938 local terms energy: -120.696538 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -601.677153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.677153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.465824 (E_RNA) where: Base-Base interactions energy: -431.081 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.002 local terms energy: -171.383120 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -596.133474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.133474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.279125 (E_RNA) where: Base-Base interactions energy: -435.954 where: short stacking energy: -172.773 Base-Backbone interact. energy: -0.247 local terms energy: -160.958708 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -585.311674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.311674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.746998 (E_RNA) where: Base-Base interactions energy: -437.198 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.001 local terms energy: -148.548430 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -50.691 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: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -589.937009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.937009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.135378 (E_RNA) where: Base-Base interactions energy: -431.964 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.786 local terms energy: -157.385339 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -560.908935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.908935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.268356 (E_RNA) where: Base-Base interactions energy: -414.167 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.003 local terms energy: -147.097936 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -559.451016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.451016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.944207 (E_RNA) where: Base-Base interactions energy: -413.645 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.005 local terms energy: -146.294755 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -46.368 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: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -554.685599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.685599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.935380 (E_RNA) where: Base-Base interactions energy: -421.423 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.246 local terms energy: -133.266483 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -48.584 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: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -560.710984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.710984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.049586 (E_RNA) where: Base-Base interactions energy: -408.742 where: short stacking energy: -157.982 Base-Backbone interact. energy: -0.002 local terms energy: -152.304674 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -50.319 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: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -555.612405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.612405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.013280 (E_RNA) where: Base-Base interactions energy: -404.073 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.002 local terms energy: -151.937908 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -490.255043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.255043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.111548 (E_RNA) where: Base-Base interactions energy: -362.235 where: short stacking energy: -130.877 Base-Backbone interact. energy: 2.323 local terms energy: -131.199208 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -603.767071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.767071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.946686 (E_RNA) where: Base-Base interactions energy: -435.307 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.016 local terms energy: -168.666189 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -594.354872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.354872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.519698 (E_RNA) where: Base-Base interactions energy: -433.099 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.000 local terms energy: -161.420437 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.143 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: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -595.821035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.821035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.220311 (E_RNA) where: Base-Base interactions energy: -434.689 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.042 local terms energy: -161.488894 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -47.899 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: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -585.622666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.622666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.056291 (E_RNA) where: Base-Base interactions energy: -427.172 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.042 local terms energy: -158.841523 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -50.177 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: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -548.434888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.434888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.933979 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.007 local terms energy: -132.866574 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -562.837167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.837167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.432547 (E_RNA) where: Base-Base interactions energy: -406.609 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.626 local terms energy: -156.196977 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -48.593 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: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -559.240947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.240947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.840262 (E_RNA) where: Base-Base interactions energy: -407.447 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.014 local terms energy: -152.380145 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -48.966 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: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -558.723155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.723155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.604740 (E_RNA) where: Base-Base interactions energy: -404.851 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.003 local terms energy: -154.750821 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -556.758443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.758443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.311248 (E_RNA) where: Base-Base interactions energy: -415.543 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.001 local terms energy: -141.766932 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -488.764937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.764937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.708860 (E_RNA) where: Base-Base interactions energy: -356.584 where: short stacking energy: -135.956 Base-Backbone interact. energy: 1.057 local terms energy: -134.181491 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -36.399 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: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -598.018298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.018298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.248634 (E_RNA) where: Base-Base interactions energy: -434.661 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.289 local terms energy: -163.695526 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -602.547379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.547379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.929179 (E_RNA) where: Base-Base interactions energy: -433.753 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.001 local terms energy: -169.175113 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.446 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: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -586.029554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.029554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.306805 (E_RNA) where: Base-Base interactions energy: -426.857 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.043 local terms energy: -159.740265 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -564.852981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.852981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.356662 (E_RNA) where: Base-Base interactions energy: -418.076 where: short stacking energy: -156.770 Base-Backbone interact. energy: -0.002 local terms energy: -148.550879 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -587.478774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.478774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.780061 (E_RNA) where: Base-Base interactions energy: -429.342 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.001 local terms energy: -158.436817 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -563.717765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.717765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.576653 (E_RNA) where: Base-Base interactions energy: -424.308 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.002 local terms energy: -140.266869 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -559.489131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.489131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.985052 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.002 local terms energy: -154.640052 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -49.418 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: 473 Temperature: 1.250000 Total energy: -558.937472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.937472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.413122 (E_RNA) where: Base-Base interactions energy: -421.766 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.004 local terms energy: -137.643290 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -552.557229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.557229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.163763 (E_RNA) where: Base-Base interactions energy: -414.861 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.228 local terms energy: -138.075072 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -487.343653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.343653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.168845 (E_RNA) where: Base-Base interactions energy: -359.142 where: short stacking energy: -129.458 Base-Backbone interact. energy: -0.023 local terms energy: -133.003771 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -607.777308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.777308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.127339 (E_RNA) where: Base-Base interactions energy: -434.214 where: short stacking energy: -172.859 Base-Backbone interact. energy: 0.634 local terms energy: -174.547194 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -596.446750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.446750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.002976 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.003 local terms energy: -170.614824 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -571.588194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.588194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.070927 (E_RNA) where: Base-Base interactions energy: -424.051 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.124 local terms energy: -148.177966 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -578.169566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.169566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.486412 (E_RNA) where: Base-Base interactions energy: -426.690 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.042 local terms energy: -151.981668 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -582.906196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.906196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.248025 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -169.286 Base-Backbone interact. energy: -0.001 local terms energy: -148.210599 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -558.639561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.639561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.317293 (E_RNA) where: Base-Base interactions energy: -413.267 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.786 local terms energy: -146.456517 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -570.112396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.112396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.524480 (E_RNA) where: Base-Base interactions energy: -419.540 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.017 local terms energy: -150.967402 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -49.611 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: 474 Temperature: 1.250000 Total energy: -566.492036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.492036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.028332 (E_RNA) where: Base-Base interactions energy: -410.035 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.125 local terms energy: -156.868471 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -545.870269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.870269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.307699 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -160.168 Base-Backbone interact. energy: 0.049 local terms energy: -133.020984 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -498.489498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.489498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.712579 (E_RNA) where: Base-Base interactions energy: -362.384 where: short stacking energy: -132.904 Base-Backbone interact. energy: -0.207 local terms energy: -137.122280 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -607.683012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.683012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.838259 (E_RNA) where: Base-Base interactions energy: -436.722 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.000 local terms energy: -171.116171 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -580.994697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.994697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.263795 (E_RNA) where: Base-Base interactions energy: -430.465 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.002 local terms energy: -151.205686 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -586.512826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.512826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.612136 (E_RNA) where: Base-Base interactions energy: -426.293 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.001 local terms energy: -161.318245 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -581.781207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.781207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.014926 (E_RNA) where: Base-Base interactions energy: -423.216 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.001 local terms energy: -158.797641 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.941 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: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -578.011842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.011842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.525265 (E_RNA) where: Base-Base interactions energy: -432.606 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.001 local terms energy: -145.918369 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -48.667 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: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -574.001158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.001158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.251833 (E_RNA) where: Base-Base interactions energy: -422.291 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.001 local terms energy: -154.257713 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -554.328116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.328116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.729698 (E_RNA) where: Base-Base interactions energy: -414.355 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.005 local terms energy: -142.429751 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -550.505567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.505567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.823509 (E_RNA) where: Base-Base interactions energy: -408.920 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.157 local terms energy: -141.747016 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.266 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: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -560.578147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.578147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.722385 (E_RNA) where: Base-Base interactions energy: -417.334 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.002 local terms energy: -143.385734 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -49.981 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: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -496.313593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.313593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.798276 (E_RNA) where: Base-Base interactions energy: -384.746 where: short stacking energy: -146.497 Base-Backbone interact. energy: -1.321 local terms energy: -114.730704 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -598.332105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.332105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.693864 (E_RNA) where: Base-Base interactions energy: -435.468 where: short stacking energy: -168.711 Base-Backbone interact. energy: 0.058 local terms energy: -163.283580 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -49.106 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: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -583.377284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.377284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.411968 (E_RNA) where: Base-Base interactions energy: -436.078 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.122 local terms energy: -147.847670 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -594.469382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.469382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.547972 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.005 local terms energy: -157.754845 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -583.268337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.268337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.964091 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.239 local terms energy: -158.978639 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -572.218867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.218867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.630181 (E_RNA) where: Base-Base interactions energy: -422.087 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.164 local terms energy: -150.379233 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -564.513187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.513187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.038322 (E_RNA) where: Base-Base interactions energy: -414.362 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.157 local terms energy: -150.519488 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -561.341469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.341469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.836682 (E_RNA) where: Base-Base interactions energy: -407.716 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.007 local terms energy: -154.527114 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -555.023025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.023025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.786079 (E_RNA) where: Base-Base interactions energy: -399.897 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.001 local terms energy: -155.888524 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -549.861173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.861173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.282243 (E_RNA) where: Base-Base interactions energy: -401.733 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.027 local terms energy: -148.522109 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -478.626477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.626477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.117467 (E_RNA) where: Base-Base interactions energy: -368.793 where: short stacking energy: -140.797 Base-Backbone interact. energy: 1.163 local terms energy: -114.487449 where: bonds (distance) C4'-P energy: -9.854 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 3.491 (S_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: 477 Temperature: 0.900000 Total energy: -607.888162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.888162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.123166 (E_RNA) where: Base-Base interactions energy: -440.313 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.001 local terms energy: -167.808731 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.411 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: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -596.298775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.298775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.502867 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.009 local terms energy: -161.488713 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -50.814 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: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -583.926333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.926333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.166948 (E_RNA) where: Base-Base interactions energy: -433.805 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.001 local terms energy: -150.360561 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -579.991013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.991013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.312572 (E_RNA) where: Base-Base interactions energy: -426.166 where: short stacking energy: -162.314 Base-Backbone interact. energy: 0.161 local terms energy: -154.308218 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -580.474302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.474302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.111219 (E_RNA) where: Base-Base interactions energy: -422.963 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.166 local terms energy: -157.982093 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -571.884598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.884598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.235051 (E_RNA) where: Base-Base interactions energy: -414.465 where: short stacking energy: -160.112 Base-Backbone interact. energy: 0.246 local terms energy: -158.015908 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -554.585368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.585368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.767241 (E_RNA) where: Base-Base interactions energy: -405.269 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.011 local terms energy: -150.486731 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -553.314424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.314424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.881350 (E_RNA) where: Base-Base interactions energy: -408.720 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.002 local terms energy: -145.159014 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -48.642 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: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -547.331696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.331696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.616574 (E_RNA) where: Base-Base interactions energy: -406.390 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.003 local terms energy: -141.223605 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -470.589766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.589766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.646356 (E_RNA) where: Base-Base interactions energy: -348.796 where: short stacking energy: -126.964 Base-Backbone interact. energy: 0.049 local terms energy: -126.899573 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -600.739420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.739420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.015400 (E_RNA) where: Base-Base interactions energy: -432.526 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.001 local terms energy: -168.489255 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -603.445977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.445977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.918600 (E_RNA) where: Base-Base interactions energy: -436.043 where: short stacking energy: -171.619 Base-Backbone interact. energy: -0.000 local terms energy: -167.875664 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -590.477762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.477762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.692214 (E_RNA) where: Base-Base interactions energy: -422.916 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.239 local terms energy: -168.592716 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -585.232538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.232538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.698398 (E_RNA) where: Base-Base interactions energy: -433.944 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.129 local terms energy: -151.624707 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -49.806 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: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -576.217795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.217795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.457669 (E_RNA) where: Base-Base interactions energy: -425.217 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.003 local terms energy: -152.752587 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -581.459579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.459579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.058815 (E_RNA) where: Base-Base interactions energy: -426.303 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.001 local terms energy: -155.754996 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -565.209094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.209094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.821432 (E_RNA) where: Base-Base interactions energy: -412.116 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.001 local terms energy: -153.703735 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -551.298812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.298812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.602058 (E_RNA) where: Base-Base interactions energy: -414.915 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.013 local terms energy: -136.673632 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -47.333 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: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -538.122858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.122858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.544892 (E_RNA) where: Base-Base interactions energy: -397.653 where: short stacking energy: -150.204 Base-Backbone interact. energy: -0.021 local terms energy: -140.871547 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -453.149100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.149100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.556331 (E_RNA) where: Base-Base interactions energy: -336.455 where: short stacking energy: -118.346 Base-Backbone interact. energy: -0.831 local terms energy: -119.271187 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -601.476094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.476094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.655528 (E_RNA) where: Base-Base interactions energy: -441.042 where: short stacking energy: -172.276 Base-Backbone interact. energy: -0.002 local terms energy: -161.717182 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -596.303782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.303782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.451288 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.355 local terms energy: -165.972536 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -583.095556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.095556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.614433 (E_RNA) where: Base-Base interactions energy: -424.473 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.000 local terms energy: -159.140963 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -581.380244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.380244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.563709 (E_RNA) where: Base-Base interactions energy: -420.187 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.123 local terms energy: -162.856520 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -566.940601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.940601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.323278 (E_RNA) where: Base-Base interactions energy: -415.922 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.014 local terms energy: -152.194605 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -577.367093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.367093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.836480 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.000 local terms energy: -153.787309 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -49.389 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: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -553.839139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.839139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.076964 (E_RNA) where: Base-Base interactions energy: -419.059 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.003 local terms energy: -135.014612 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -47.803 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: 479 Temperature: 1.250000 Total energy: -556.341230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.341230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.641908 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.250 local terms energy: -141.460639 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -547.190414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.190414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.208961 (E_RNA) where: Base-Base interactions energy: -399.299 where: short stacking energy: -154.617 Base-Backbone interact. energy: -0.017 local terms energy: -148.893265 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -48.368 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: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -449.905033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.905033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.514440 (E_RNA) where: Base-Base interactions energy: -344.725 where: short stacking energy: -128.498 Base-Backbone interact. energy: -0.087 local terms energy: -107.702568 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -601.994128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.994128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.533708 (E_RNA) where: Base-Base interactions energy: -431.345 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.004 local terms energy: -171.185189 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.623 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: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -586.865336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.865336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.341679 (E_RNA) where: Base-Base interactions energy: -430.371 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.200 local terms energy: -156.787132 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -594.693569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.693569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.848466 (E_RNA) where: Base-Base interactions energy: -433.944 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.122 local terms energy: -160.782314 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -583.910496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.910496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.059144 (E_RNA) where: Base-Base interactions energy: -430.103 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.006 local terms energy: -153.950961 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -570.717474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.717474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.800751 (E_RNA) where: Base-Base interactions energy: -418.280 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.001 local terms energy: -152.520058 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -48.010 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: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -569.918241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.918241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.805243 (E_RNA) where: Base-Base interactions energy: -419.167 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.148 local terms energy: -152.951352 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -575.878937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.878937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.148651 (E_RNA) where: Base-Base interactions energy: -431.670 where: short stacking energy: -171.016 Base-Backbone interact. energy: -0.000 local terms energy: -144.477830 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -540.879875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.879875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.090989 (E_RNA) where: Base-Base interactions energy: -401.088 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.002 local terms energy: -142.796654 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -548.643202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.643202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.376123 (E_RNA) where: Base-Base interactions energy: -407.429 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.005 local terms energy: -141.941603 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -434.965420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.965420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.056600 (E_RNA) where: Base-Base interactions energy: -333.925 where: short stacking energy: -114.431 Base-Backbone interact. energy: 5.826 local terms energy: -109.957913 where: bonds (distance) C4'-P energy: -8.551 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -599.747791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.747791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.202178 (E_RNA) where: Base-Base interactions energy: -434.360 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.005 local terms energy: -165.837582 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -594.479902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.479902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.651515 (E_RNA) where: Base-Base interactions energy: -432.666 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.239 local terms energy: -162.416355 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -583.536031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.536031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.310773 (E_RNA) where: Base-Base interactions energy: -411.994 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.788 local terms energy: -171.528964 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -580.275221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.275221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.587047 (E_RNA) where: Base-Base interactions energy: -419.468 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.000 local terms energy: -161.118745 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -571.624790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.624790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.817321 (E_RNA) where: Base-Base interactions energy: -426.640 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.224 local terms energy: -144.953212 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -578.966909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.966909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.151382 (E_RNA) where: Base-Base interactions energy: -424.364 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.002 local terms energy: -154.785799 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -559.398228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.398228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.164065 (E_RNA) where: Base-Base interactions energy: -405.605 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.826 local terms energy: -156.321189 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.588 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -546.719774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.719774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.220116 (E_RNA) where: Base-Base interactions energy: -409.865 where: short stacking energy: -159.873 Base-Backbone interact. energy: -0.007 local terms energy: -137.347580 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -549.958477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.958477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.731367 (E_RNA) where: Base-Base interactions energy: -408.611 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.397 local terms energy: -141.723586 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -46.820 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: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -440.691654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.691654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.466433 (E_RNA) where: Base-Base interactions energy: -324.205 where: short stacking energy: -123.699 Base-Backbone interact. energy: 1.812 local terms energy: -125.073015 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -601.747494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.747494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.209243 (E_RNA) where: Base-Base interactions energy: -438.788 where: short stacking energy: -170.936 Base-Backbone interact. energy: -0.001 local terms energy: -163.420836 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -599.916488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.916488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.093648 (E_RNA) where: Base-Base interactions energy: -441.332 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.576 local terms energy: -158.186056 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.042 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: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -586.614319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.614319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.824483 (E_RNA) where: Base-Base interactions energy: -422.899 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.015 local terms energy: -163.910362 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -587.161893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.161893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.371785 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.001 local terms energy: -162.382327 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -52.693 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: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -571.773152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.773152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.267613 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.002 local terms energy: -150.825366 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -571.807997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.807997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.110081 (E_RNA) where: Base-Base interactions energy: -420.713 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.239 local terms energy: -151.157810 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -556.491091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.491091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.760438 (E_RNA) where: Base-Base interactions energy: -415.022 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.001 local terms energy: -141.944426 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -550.960028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.960028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.792432 (E_RNA) where: Base-Base interactions energy: -404.662 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.250 local terms energy: -146.880237 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -46.364 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: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -535.229916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.229916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.624533 (E_RNA) where: Base-Base interactions energy: -397.202 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.003 local terms energy: -138.419272 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -462.686649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.686649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.498673 (E_RNA) where: Base-Base interactions energy: -347.237 where: short stacking energy: -122.804 Base-Backbone interact. energy: 4.215 local terms energy: -121.476158 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -604.811865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.811865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.047116 (E_RNA) where: Base-Base interactions energy: -439.013 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.122 local terms energy: -165.912465 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -50.104 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: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -594.340848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.340848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.905598 (E_RNA) where: Base-Base interactions energy: -432.433 where: short stacking energy: -170.889 Base-Backbone interact. energy: -0.122 local terms energy: -162.350547 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -593.238267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.238267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.637955 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.002 local terms energy: -165.429954 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -577.295839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.295839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.708959 (E_RNA) where: Base-Base interactions energy: -415.744 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.763 local terms energy: -161.201967 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -48.280 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: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -580.749741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.749741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.263423 (E_RNA) where: Base-Base interactions energy: -416.077 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.003 local terms energy: -165.521393 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -575.172318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.172318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.392823 (E_RNA) where: Base-Base interactions energy: -424.349 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.157 local terms energy: -150.886182 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -566.379782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.379782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.996252 (E_RNA) where: Base-Base interactions energy: -422.003 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.005 local terms energy: -144.988005 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -554.097223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.097223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.314305 (E_RNA) where: Base-Base interactions energy: -409.202 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.293 local terms energy: -144.819396 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -535.507750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.507750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.404620 (E_RNA) where: Base-Base interactions energy: -397.123 where: short stacking energy: -150.884 Base-Backbone interact. energy: -0.241 local terms energy: -139.041362 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -453.293650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.293650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.263959 (E_RNA) where: Base-Base interactions energy: -345.433 where: short stacking energy: -118.389 Base-Backbone interact. energy: -1.444 local terms energy: -109.776414 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -597.201252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.201252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.287271 (E_RNA) where: Base-Base interactions energy: -438.008 where: short stacking energy: -171.831 Base-Backbone interact. energy: -0.239 local terms energy: -159.041107 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -52.308 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: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -593.651467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.651467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.014397 (E_RNA) where: Base-Base interactions energy: -429.073 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.616 local terms energy: -164.386707 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -581.273680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.273680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.702328 (E_RNA) where: Base-Base interactions energy: -426.726 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.045 local terms energy: -154.930920 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -48.237 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: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -575.868739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.868739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.460176 (E_RNA) where: Base-Base interactions energy: -419.193 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.289 local terms energy: -157.001448 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -574.530502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.530502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.285209 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.003 local terms energy: -152.631007 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -561.597771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.597771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.194703 (E_RNA) where: Base-Base interactions energy: -421.119 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.015 local terms energy: -141.059920 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -47.049 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: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -564.596932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.596932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.082502 (E_RNA) where: Base-Base interactions energy: -411.402 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.002 local terms energy: -153.678448 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -551.448027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.448027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.579562 (E_RNA) where: Base-Base interactions energy: -398.956 where: short stacking energy: -146.159 Base-Backbone interact. energy: -0.124 local terms energy: -152.499329 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -47.273 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: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -525.642650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.642650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.356356 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.285 local terms energy: -119.913110 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -6.931 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -437.925515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.925515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.472627 (E_RNA) where: Base-Base interactions energy: -331.209 where: short stacking energy: -116.132 Base-Backbone interact. energy: -1.898 local terms energy: -110.365930 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -614.604196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.604196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.697186 (E_RNA) where: Base-Base interactions energy: -444.522 where: short stacking energy: -173.006 Base-Backbone interact. energy: -0.283 local terms energy: -169.892283 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -585.915273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.915273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.278514 (E_RNA) where: Base-Base interactions energy: -435.092 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.011 local terms energy: -151.175669 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -50.116 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: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -587.440857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.440857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.779855 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.003 local terms energy: -160.794145 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -51.376 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: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -584.397790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.397790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.735913 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.000 local terms energy: -156.688692 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -569.721964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.721964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.670370 (E_RNA) where: Base-Base interactions energy: -421.620 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.161 local terms energy: -150.311202 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -576.237293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.237293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.461567 (E_RNA) where: Base-Base interactions energy: -423.160 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.003 local terms energy: -153.298764 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -47.933 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: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -551.359826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.359826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.679949 (E_RNA) where: Base-Base interactions energy: -411.175 where: short stacking energy: -155.533 Base-Backbone interact. energy: -0.002 local terms energy: -140.503101 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -46.594 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: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -546.503600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.503600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.901959 (E_RNA) where: Base-Base interactions energy: -394.608 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.588 local terms energy: -151.706375 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -46.128 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: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -542.879230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.879230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.720671 (E_RNA) where: Base-Base interactions energy: -408.058 where: short stacking energy: -152.941 Base-Backbone interact. energy: -0.004 local terms energy: -135.692187 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -443.507942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.507942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.302881 (E_RNA) where: Base-Base interactions energy: -334.236 where: short stacking energy: -123.515 Base-Backbone interact. energy: -0.440 local terms energy: -112.626858 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 3.795 (S_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: 486 Temperature: 0.900000 Total energy: -605.408020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.408020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.685372 (E_RNA) where: Base-Base interactions energy: -446.245 where: short stacking energy: -173.914 Base-Backbone interact. energy: -0.002 local terms energy: -159.437962 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -49.414 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: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -588.598178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.786985 (E_RNA) where: Base-Base interactions energy: -420.192 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.124 local terms energy: -168.471399 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -51.518 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: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -591.376927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.376927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.509710 (E_RNA) where: Base-Base interactions energy: -425.566 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.000 local terms energy: -165.943303 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.739 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: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -578.420690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.420690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.562987 (E_RNA) where: Base-Base interactions energy: -427.853 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.005 local terms energy: -150.705158 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -578.155381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.155381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.419477 (E_RNA) where: Base-Base interactions energy: -417.453 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.000 local terms energy: -160.965799 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.015 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: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -565.653690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.653690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.046457 (E_RNA) where: Base-Base interactions energy: -425.768 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.214 local terms energy: -140.377034 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -561.192102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.192102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.587475 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.217 local terms energy: -157.709251 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -49.550 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: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -555.631908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.631908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.785738 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.001 local terms energy: -140.763885 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -46.032 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: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -541.404171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.404171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.786987 (E_RNA) where: Base-Base interactions energy: -403.712 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.520 local terms energy: -137.554761 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -419.322452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.322452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.788018 (E_RNA) where: Base-Base interactions energy: -314.181 where: short stacking energy: -105.382 Base-Backbone interact. energy: 1.479 local terms energy: -116.086038 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 9.466 (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: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -601.245222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.245222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.378717 (E_RNA) where: Base-Base interactions energy: -437.186 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.024 local terms energy: -164.169108 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.054 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: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -589.371760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.371760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.678012 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.003 local terms energy: -164.543850 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -586.699578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.699578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.838444 (E_RNA) where: Base-Base interactions energy: -425.871 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.001 local terms energy: -160.966653 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -49.007 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: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -585.908040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.908040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.276460 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.588 local terms energy: -154.145570 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -579.197845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.197845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.279047 (E_RNA) where: Base-Base interactions energy: -415.796 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.001 local terms energy: -163.481487 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -572.111420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.111420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.662491 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.220 local terms energy: -155.916822 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -48.175 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: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -547.063776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.063776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.496001 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.004 local terms energy: -136.608765 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -536.801415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.801415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.487497 (E_RNA) where: Base-Base interactions energy: -393.566 where: short stacking energy: -153.748 Base-Backbone interact. energy: -0.004 local terms energy: -143.917459 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -542.108829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.108829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.466336 (E_RNA) where: Base-Base interactions energy: -411.344 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.005 local terms energy: -131.456589 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -410.639468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.639468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.587888 (E_RNA) where: Base-Base interactions energy: -313.544 where: short stacking energy: -104.243 Base-Backbone interact. energy: 0.372 local terms energy: -100.415519 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -599.683764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.683764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.242821 (E_RNA) where: Base-Base interactions energy: -436.328 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.006 local terms energy: -163.909305 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -598.068623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.068623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.261014 (E_RNA) where: Base-Base interactions energy: -434.064 where: short stacking energy: -167.184 Base-Backbone interact. energy: -0.299 local terms energy: -163.898027 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -586.262861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.262861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.476641 (E_RNA) where: Base-Base interactions energy: -439.948 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.198 local terms energy: -146.330371 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -589.231187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.231187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.538531 (E_RNA) where: Base-Base interactions energy: -436.871 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.174 local terms energy: -152.493228 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -574.584677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.584677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.735418 (E_RNA) where: Base-Base interactions energy: -419.507 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.001 local terms energy: -155.227329 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -564.461682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.461682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.915093 (E_RNA) where: Base-Base interactions energy: -414.995 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.006 local terms energy: -149.914442 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -47.312 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: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -544.648618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.648618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.026200 (E_RNA) where: Base-Base interactions energy: -404.318 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.166 local terms energy: -140.541389 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -48.239 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: 488 Temperature: 1.250000 Total energy: -536.199911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.199911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.453399 (E_RNA) where: Base-Base interactions energy: -405.572 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.429 local terms energy: -132.536508 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -543.433934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.433934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.765125 (E_RNA) where: Base-Base interactions energy: -402.194 where: short stacking energy: -154.500 Base-Backbone interact. energy: -0.003 local terms energy: -141.567549 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -399.224125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.224125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.095988 (E_RNA) where: Base-Base interactions energy: -287.305 where: short stacking energy: -102.899 Base-Backbone interact. energy: -0.219 local terms energy: -119.571956 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -607.915734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.915734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.198348 (E_RNA) where: Base-Base interactions energy: -434.275 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.532 local terms energy: -173.391527 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -50.796 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: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -600.756484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.756484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.042002 (E_RNA) where: Base-Base interactions energy: -435.476 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.004 local terms energy: -166.393461 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -584.472460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.472460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.901360 (E_RNA) where: Base-Base interactions energy: -425.962 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.003 local terms energy: -158.936825 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -47.468 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: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -579.178508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.178508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.754507 (E_RNA) where: Base-Base interactions energy: -421.470 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.167 local terms energy: -158.117729 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -576.458324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.458324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.727304 (E_RNA) where: Base-Base interactions energy: -423.208 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.000 local terms energy: -153.518841 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.205 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: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -561.912352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.912352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.143426 (E_RNA) where: Base-Base interactions energy: -418.861 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.001 local terms energy: -143.282133 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -49.273 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: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -573.161477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.161477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.528299 (E_RNA) where: Base-Base interactions energy: -420.121 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.003 local terms energy: -154.250865 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -552.873582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.873582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.239900 (E_RNA) where: Base-Base interactions energy: -416.569 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.002 local terms energy: -136.669099 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -50.168 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: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -541.451308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.451308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.795884 (E_RNA) where: Base-Base interactions energy: -410.065 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.289 local terms energy: -131.441580 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -398.712592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.712592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.267824 (E_RNA) where: Base-Base interactions energy: -300.289 where: short stacking energy: -114.165 Base-Backbone interact. energy: -0.809 local terms energy: -106.169029 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 8.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -606.037787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.037787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.302872 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.000 local terms energy: -169.312033 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -596.701332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.701332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.025204 (E_RNA) where: Base-Base interactions energy: -432.078 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.001 local terms energy: -164.946582 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -586.947611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.947611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.198859 (E_RNA) where: Base-Base interactions energy: -431.544 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.001 local terms energy: -155.654372 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -49.146 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: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -577.046497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.046497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.671996 (E_RNA) where: Base-Base interactions energy: -429.949 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.008 local terms energy: -147.714626 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -567.321437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.321437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.554476 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.002 local terms energy: -144.254180 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -48.433 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: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -566.661361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.661361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.323160 (E_RNA) where: Base-Base interactions energy: -414.923 where: short stacking energy: -162.054 Base-Backbone interact. energy: 0.976 local terms energy: -153.376478 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -555.392763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.392763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.708213 (E_RNA) where: Base-Base interactions energy: -408.837 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.001 local terms energy: -146.869778 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -48.094 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: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -552.347560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.347560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.610137 (E_RNA) where: Base-Base interactions energy: -406.526 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.025 local terms energy: -146.059927 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -544.282036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.282036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.680802 (E_RNA) where: Base-Base interactions energy: -407.009 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.014 local terms energy: -137.657803 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -383.821843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.821843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.398325 (E_RNA) where: Base-Base interactions energy: -286.988 where: short stacking energy: -100.884 Base-Backbone interact. energy: -0.267 local terms energy: -107.143545 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 10.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -596.321456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.321456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.709962 (E_RNA) where: Base-Base interactions energy: -432.631 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.000 local terms energy: -164.078360 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -48.372 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: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -589.497978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.497978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.646264 (E_RNA) where: Base-Base interactions energy: -435.318 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.042 local terms energy: -154.286067 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.535 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: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -592.431247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.431247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.630064 (E_RNA) where: Base-Base interactions energy: -439.384 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.000 local terms energy: -153.245721 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -48.580 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: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -585.631268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.631268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.264432 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.000 local terms energy: -151.477766 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -48.893 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: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -567.141991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.141991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.251110 (E_RNA) where: Base-Base interactions energy: -418.069 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.138 local terms energy: -149.044381 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -46.699 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: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -570.934674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.934674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.559263 (E_RNA) where: Base-Base interactions energy: -420.155 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.002 local terms energy: -151.402271 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -48.971 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: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -556.516830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.516830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.396399 (E_RNA) where: Base-Base interactions energy: -418.425 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.002 local terms energy: -138.969623 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -555.967922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.967922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.276036 (E_RNA) where: Base-Base interactions energy: -406.790 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.006 local terms energy: -150.139109 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -533.422273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.422273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.767563 (E_RNA) where: Base-Base interactions energy: -393.770 where: short stacking energy: -145.696 Base-Backbone interact. energy: -0.002 local terms energy: -139.995875 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -436.434217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.434217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.079204 (E_RNA) where: Base-Base interactions energy: -318.154 where: short stacking energy: -114.272 Base-Backbone interact. energy: -0.753 local terms energy: -124.171848 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 6.645 (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: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -595.473255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.473255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.951666 (E_RNA) where: Base-Base interactions energy: -427.814 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.827 local terms energy: -167.310662 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -49.162 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: 492 Temperature: 0.950000 Total energy: -587.206091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.206091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.272872 (E_RNA) where: Base-Base interactions energy: -424.029 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.158 local terms energy: -163.086552 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -592.738720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.738720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.151978 (E_RNA) where: Base-Base interactions energy: -430.503 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.001 local terms energy: -162.647709 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.904 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: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -578.910715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.910715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.419999 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.001 local terms energy: -151.275223 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -570.258961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.258961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.456200 (E_RNA) where: Base-Base interactions energy: -411.537 where: short stacking energy: -160.206 Base-Backbone interact. energy: -0.003 local terms energy: -158.915511 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -49.275 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: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -570.068383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.068383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.339115 (E_RNA) where: Base-Base interactions energy: -418.973 where: short stacking energy: -155.000 Base-Backbone interact. energy: -0.319 local terms energy: -151.047311 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.927 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: 492 Temperature: 1.200000 Total energy: -559.394976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.394976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.741983 (E_RNA) where: Base-Base interactions energy: -405.150 where: short stacking energy: -154.842 Base-Backbone interact. energy: -0.094 local terms energy: -154.498319 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -550.822218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.822218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.156814 (E_RNA) where: Base-Base interactions energy: -407.467 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.130 local terms energy: -143.559898 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -542.297409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.297409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.905714 (E_RNA) where: Base-Base interactions energy: -393.528 where: short stacking energy: -147.145 Base-Backbone interact. energy: -0.645 local terms energy: -152.291423 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -502.116615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.116615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.488171 (E_RNA) where: Base-Base interactions energy: -373.395 where: short stacking energy: -141.622 Base-Backbone interact. energy: 1.792 local terms energy: -131.885653 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 1.372 (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: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -593.717232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.717232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.884265 (E_RNA) where: Base-Base interactions energy: -429.030 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.122 local terms energy: -164.731554 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -595.461244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.461244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.699517 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.283 local terms energy: -166.554073 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -585.598147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.598147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.821143 (E_RNA) where: Base-Base interactions energy: -425.538 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.127 local terms energy: -160.155844 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -45.845 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: 493 Temperature: 1.050000 Total energy: -570.172723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.172723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.646603 (E_RNA) where: Base-Base interactions energy: -418.850 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.239 local terms energy: -151.557186 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -49.106 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: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -570.442916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.442916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.375912 (E_RNA) where: Base-Base interactions energy: -419.792 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.017 local terms energy: -151.566787 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -574.047456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.047456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.467540 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.004 local terms energy: -145.397091 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -549.581978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.581978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.910147 (E_RNA) where: Base-Base interactions energy: -409.483 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.004 local terms energy: -141.276766 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -551.168640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.168640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.296030 (E_RNA) where: Base-Base interactions energy: -403.836 where: short stacking energy: -157.504 Base-Backbone interact. energy: -0.001 local terms energy: -148.458564 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -49.203 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: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -545.954248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.954248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.102434 (E_RNA) where: Base-Base interactions energy: -399.984 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.004 local terms energy: -147.114079 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -473.180884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.180884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.125529 (E_RNA) where: Base-Base interactions energy: -351.007 where: short stacking energy: -132.504 Base-Backbone interact. energy: -0.257 local terms energy: -128.862411 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -602.058852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.058852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.136095 (E_RNA) where: Base-Base interactions energy: -438.353 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.041 local terms energy: -163.741465 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -594.033952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.033952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.197401 (E_RNA) where: Base-Base interactions energy: -428.965 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.003 local terms energy: -165.229318 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -576.884496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.884496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.282756 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.052 local terms energy: -150.212953 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -583.356075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.202336 (E_RNA) where: Base-Base interactions energy: -419.115 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.014 local terms energy: -165.073566 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -48.630 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: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -578.493064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.493064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.814808 (E_RNA) where: Base-Base interactions energy: -431.488 where: short stacking energy: -170.006 Base-Backbone interact. energy: -0.594 local terms energy: -146.733615 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -47.271 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: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -569.652217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.652217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.032701 (E_RNA) where: Base-Base interactions energy: -425.829 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.592 local terms energy: -144.817495 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -560.045510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.045510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.587823 (E_RNA) where: Base-Base interactions energy: -411.660 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.005 local terms energy: -148.922967 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -50.855 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: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -548.768158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.768158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.877717 (E_RNA) where: Base-Base interactions energy: -407.429 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.006 local terms energy: -145.189686 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.746 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -545.613978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.613978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.025302 (E_RNA) where: Base-Base interactions energy: -410.233 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.157 local terms energy: -137.374420 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -486.988202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.988202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.566120 (E_RNA) where: Base-Base interactions energy: -357.955 where: short stacking energy: -134.788 Base-Backbone interact. energy: 1.840 local terms energy: -135.451647 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -605.801825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.801825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.064834 (E_RNA) where: Base-Base interactions energy: -437.941 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.001 local terms energy: -168.121916 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -589.760798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.760798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.054858 (E_RNA) where: Base-Base interactions energy: -433.071 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.002 local terms energy: -156.981523 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -581.454124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.454124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.748468 (E_RNA) where: Base-Base interactions energy: -424.113 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.004 local terms energy: -157.704548 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -580.767327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.767327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.893250 (E_RNA) where: Base-Base interactions energy: -421.987 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.024 local terms energy: -158.882721 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.247 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: 495 Temperature: 1.100000 Total energy: -577.551669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.551669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.856261 (E_RNA) where: Base-Base interactions energy: -429.483 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.123 local terms energy: -148.356237 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -579.699305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.699305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.010488 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.575 local terms energy: -158.924290 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -569.463788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.463788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.088229 (E_RNA) where: Base-Base interactions energy: -416.358 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.011 local terms energy: -153.718822 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -51.097 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: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -544.161077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.161077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.625482 (E_RNA) where: Base-Base interactions energy: -402.856 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.010 local terms energy: -146.882901 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -525.596527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.596527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.716960 (E_RNA) where: Base-Base interactions energy: -400.573 where: short stacking energy: -147.757 Base-Backbone interact. energy: 2.879 local terms energy: -129.022884 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -474.334416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.334416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.581645 (E_RNA) where: Base-Base interactions energy: -353.842 where: short stacking energy: -135.664 Base-Backbone interact. energy: 5.136 local terms energy: -128.875636 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -587.735144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.735144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.052781 (E_RNA) where: Base-Base interactions energy: -426.132 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.002 local terms energy: -161.918135 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -48.136 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: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -601.228872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.228872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.702110 (E_RNA) where: Base-Base interactions energy: -432.595 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.001 local terms energy: -169.106667 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -583.598912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.598912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.792000 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.001 local terms energy: -157.510303 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -581.456383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.456383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.694632 (E_RNA) where: Base-Base interactions energy: -426.794 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.004 local terms energy: -154.897488 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -578.945605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.945605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.496098 (E_RNA) where: Base-Base interactions energy: -424.865 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.000 local terms energy: -154.630701 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -571.705719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.705719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.337831 (E_RNA) where: Base-Base interactions energy: -415.252 where: short stacking energy: -151.776 Base-Backbone interact. energy: -0.563 local terms energy: -156.522586 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -571.093579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.093579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.215382 (E_RNA) where: Base-Base interactions energy: -414.464 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.021 local terms energy: -157.333164 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -540.007462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.007462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.459187 (E_RNA) where: Base-Base interactions energy: -410.006 where: short stacking energy: -159.641 Base-Backbone interact. energy: 0.768 local terms energy: -132.545003 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -478.238390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.238390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.603609 (E_RNA) where: Base-Base interactions energy: -354.717 where: short stacking energy: -129.106 Base-Backbone interact. energy: 2.679 local terms energy: -131.566436 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -533.480192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.480192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.309461 (E_RNA) where: Base-Base interactions energy: -397.663 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.005 local terms energy: -136.641180 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -47.374 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)